|
|
|
Department of Chemistry & Biochemistry, University of Maryland, College Park, MD 20742 |
|
Crystal Structure Information for UM # 1255 |
Prepared by: Peter Y. Zavalij Feb. 25, 2006
|
|
: |
1255: M.M. Sugar |
|
Compound name |
: |
Sucrose |
|
Chemical formula |
: |
C12H22O11 |
|
Final R1 [I>2s(I)] |
: |
2.43% |
|
|
|
|
Figure 1. A view of sugar showing the numbering scheme employed. Anisotropic atomic displacement ellipsoids for the non-hydrogen atoms are shown at the 30% probability level. Hydrogen atoms are displayed with an arbitrarily small radius. |
|
A colorless prism of C12H22O11, approximate dimensions 0.38 ´ 0.40 ´ 0.42 mm3, was used for the X-ray crystallographic analysis. The X-ray intensity data were measured at 223(2) K on a three-circle diffractometer system equipped with Bruker Smart1000 CCD area detector using a graphite monochromator and a MoKa fine-focus sealed tube (l= 0.71073 Å) operated at 20 kV and 5 mA. The detector was placed at a distance of 4.99 cm from the crystal.
A total of 1150 frames were collected with a scan width of 0.5° in w and an exposure time of 8 sec/frame using SMART (Bruker, 1999). The total data collection time was 4.8 hours. The frames were integrated with SAINT software package using a narrow-frame integration algorithm. The integration of the data using a Monoclinic unit cell yielded a total of 6859 reflections to a maximum q angle of 27.98°, of which 3324 were independent (completeness = 99.3%, Rint = 1.52%, Rsig = 1.76%) and 3274 were greater than 2s(I). The final cell dimensions of a = 7.7441(5) Å, b = 8.6932(6) Å, c = 10.8537(7) Å, a= 90°, b= 102.9300(10)°, g= 90°, V = 712.16(8) Å3, are based upon the refinement of the XYZ-centroids of 5971 reflections with 2.7 < q < 29.1° using SAINT. Analysis of the data showed -0.27 % decay during data collection. Data were corrected for absorption effects with the Semi-empirical from equivalents method using SADABS (Sheldrick, 1996). The minimum and maximum transmission coefficients were 0.875 and 0.947.
The structure was solved and refined using the SHELXS-97 (Sheldrick, 1990) and SHELXL-97 (Sheldrick, 1997) software in the space group P21 with Z = 2 for the formula unit C12H22O11. The final anisotropic full-matrix least-squares refinement on F2 with 276 variables converged at R1 = 2.43 % for the observed data and wR2 = 5.33 % for all data. The goodness-of-fit was 1.000. The largest peak on the final difference map was 0.282 ē/Å3 and the largest hole was -0.152 ē/Å3. On the basis of the final model, the calculated density was 1.596 g/cm3 and F(000), 364 ē.
Overall structure quality considerations:
1. Strong data set, no disorder, R1 4% maximum. Publishable quality.
2. Good data set, perhaps some minor disorder, R1 6% maximum. Publishable quality.
3. Average data set and/or easily modelled disorder or twinning. Publishable with care.
4. Weak data and/or major disorder or twinning that is not easily modelled. Publishable in some cases.
5. Very weak data and/or unexplained features of data or model. Not of publishable quality.
A structure with a quality factor of 4 or 5 should not be used for a regulatory document without prior consultation.
Comments:
|
Data set quality |
: |
very good |
|
Twinning |
: |
none |
|
Disorder |
: |
none |
|
H-atoms refinement |
: |
coordinates but not Uiso constrained |
|
Residual density |
: |
at the middle of bonds |
|
Structure quality |
: |
excellent |
|
Check CIF |
: |
Platon |
|
Publishable |
: |
No, known structure. |
|
|
|
|
View of the crystal along two perpendicular directions |
|
|
Table 1.
|
|||
|
X-ray lab book No. |
1255 |
||
|
|
M.M. sugar |
||
|
Empirical formula |
C12H22O11 |
||
|
Formula weight |
342.3 |
||
|
Temperature |
223(2) K |
||
|
Wavelength |
0.71073 Å |
||
|
|
0.42 ´ 0.40 ´ 0.38 mm3 |
||
|
|
colorless prism |
||
|
|
Monoclinic |
||
|
Space group |
P21 |
||
|
Unit cell dimensions |
a = 7.7441(5) Å |
a = 90° |
|
|
|
b = 8.6932(6) Å |
b = 102.930(1)° |
|
|
|
c = 10.8537(7) Å |
g = 90° |
|
|
Volume |
712.16(8) Å3 |
||
|
Z |
2 |
||
|
Density, ρcalc |
1.596 g/cm3 |
||
|
Absorption coefficient, μ |
0.143 mm-1 |
||
|
F(000) |
364 ē |
||
|
Diffractometer |
Bruker Smart1000 CCD area detector |
||
|
Radiation source |
fine-focus sealed tube, MoKa |
||
|
Generator power |
20 kV, 5 mA |
||
|
Detector distance |
4.99 cm |
||
|
Detector resolution |
8.33 pixels/mm |
||
|
Total frames |
1150 |
||
|
Frame size |
512 pixels |
||
|
Frame width |
0.5 ° |
||
|
Exposure per frame |
8 sec |
||
|
Total measurement time |
4.8 hours |
||
|
Data collection method |
w scans |
||
|
θ range for data collection |
2.70 to 27.98° |
||
|
Index ranges |
-10 £ h £ 10, -11 £ k £ 11, -14 £ l £ 13 |
||
|
Reflections collected |
6859 |
||
|
Independent reflections |
3324 |
||
|
Observed reflection, I>2σ(I) |
3274 |
||
|
Coverage of independent reflections |
99.30% |
||
|
Variation in check reflections |
-0.27% |
||
|
Absorption correction |
Semi-empirical from equivalents |
||
|
|
SADABS (Sheldrick, 1996) |
||
|
Max. and min. transmission |
0.947 and 0.875 |
||
|
Structure solution technique |
direct |
||
|
Structure solution program |
SHELXS-97 (Sheldrick, 1990) |
||
|
Refinement technique |
Full-matrix least-squares on F2 |
||
|
Refinement program |
SHELXL-97 (Sheldrick, 1997) |
||
|
Function minimized |
Sw(Fo2 - Fc2)2 |
||
|
Data / restraints / parameters |
3324 / 1 / 276 |
||
|
Goodness-of-fit on F2 |
1 |
||
|
Δ/σmax |
0 |
||
|
Final R indices: |
R1, I>2σ(I) |
0.0243 |
|
|
|
wR2, all data |
0.0533 |
|
|
|
Rint |
0.0152 |
|
|
|
Rsig |
0.0176 |
|
|
Weighting scheme |
w = 1/[σ2(Fo2) + (0.0093P)2 + 0.3P], |
||
|
|
P = [max(Fo2 ,0) + 2Fo2]/3 |
||
|
Absolute structure parameter |
0.2(5) |
||
|
Extinction coefficient |
0.055(2) |
||
|
Largest diff. peak and hole |
0.282 and -0.152 ē/Å3 |
||
|
R1 = S||Fo|-|Fc||/S|Fo|, wR2 = [Sw(Fo2-Fc2)2/Sw(Fo2)2]1/2 |
|||
|
Table
2. Atomic coordinates and equivalent*
isotropic atomic |
||||
|
Atom |
x/a |
y/b |
z/c |
Ueq |
|
O1 |
0.36842(12) |
0.22565(10) |
0.37782(8) |
0.01881(19) |
|
C1 |
0.48593(16) |
0.26651(14) |
0.29995(11) |
0.0161(2) |
|
C2 |
0.63682(17) |
0.14925(15) |
0.31305(12) |
0.0180(2) |
|
O21 |
0.74897(13) |
0.18838(12) |
0.22894(9) |
0.0227(2) |
|
C3 |
0.56508(17) |
-0.01297(15) |
0.28551(12) |
0.0194(3) |
|
O31 |
0.70425(15) |
-0.12470(13) |
0.30889(10) |
0.0292(2) |
|
C4 |
0.44331(18) |
-0.04735(15) |
0.37476(12) |
0.0204(3) |
|
O41 |
0.35526(16) |
-0.19069(12) |
0.34880(12) |
0.0339(3) |
|
C5 |
0.29546(17) |
0.07205(15) |
0.35968(12) |
0.0193(2) |
|
C51 |
0.18465(18) |
0.05284(17) |
0.45849(13) |
0.0240(3) |
|
O52 |
0.28694(15) |
0.07850(13) |
0.58253(9) |
0.0274(2) |
|
O11 |
0.39148(11) |
0.27659(10) |
0.17102(8) |
0.01626(18) |
|
C6 |
0.36988(15) |
0.43172(14) |
0.12389(11) |
0.0157(2) |
|
C61 |
0.54506(16) |
0.49276(15) |
0.10252(13) |
0.0199(3) |
|
O62 |
0.62176(12) |
0.38698(13) |
0.02884(9) |
0.0232(2) |
|
C7 |
0.21435(16) |
0.43410(15) |
0.00673(11) |
0.0166(2) |
|
O71 |
0.20341(12) |
0.30637(12) |
-0.07509(9) |
0.0211(2) |
|
C8 |
0.05494(16) |
0.45829(15) |
0.06515(12) |
0.0176(2) |
|
O81 |
-0.09000(12) |
0.52866(13) |
-0.02157(9) |
0.0238(2) |
|
O6 |
0.31752(11) |
0.52989(11) |
0.21236(8) |
0.01868(19) |
|
C9 |
0.12882(16) |
0.56372(15) |
0.17671(12) |
0.0182(2) |
|
C91 |
0.04796(18) |
0.54302(17) |
0.29011(13) |
0.0233(3) |
|
O92 |
0.04017(13) |
0.38555(13) |
0.32689(10) |
0.0262(2) |
|
H11 |
0.534(2) |
0.363(2) |
0.3309(15) |
0.019 |
|
H21 |
0.707(2) |
0.1536(19) |
0.3994(16) |
0.022 |
|
H211 |
0.833(3) |
0.245(2) |
0.2680(17) |
0.034 |
|
H31 |
0.499(2) |
-0.019(2) |
0.1989(16) |
0.023 |
|
H311 |
0.738(3) |
-0.139(2) |
0.244(2) |
0.044 |
|
H41 |
0.515(2) |
-0.043(2) |
0.4592(15) |
0.025 |
|
H411 |
0.422(3) |
-0.252(3) |
0.348(2) |
0.051 |
|
H51 |
0.222(2) |
0.061(2) |
0.2777(15) |
0.023 |
|
H511 |
0.140(2) |
-0.052(2) |
0.4497(17) |
0.029 |
|
H512 |
0.084(2) |
0.120(2) |
0.4386(17) |
0.029 |
|
H521 |
0.283(3) |
0.164(3) |
0.600(2) |
0.041 |
|
H611 |
0.524(2) |
0.592(2) |
0.0555(15) |
0.024 |
|
H612 |
0.622(2) |
0.511(2) |
0.1846(15) |
0.024 |
|
H621 |
0.655(2) |
0.312(2) |
0.0755(18) |
0.035 |
|
H71 |
0.227(2) |
0.526(2) |
-0.0439(14) |
0.02 |
|
H711 |
0.183(2) |
0.232(2) |
-0.0367(17) |
0.032 |
|
H81 |
0.021(2) |
0.363(2) |
0.0946(15) |
0.021 |
|
H811 |
-0.177(3) |
0.486(3) |
-0.0154(19) |
0.043(6) |
|
H91 |
0.114(2) |
0.668(2) |
0.1530(15) |
0.022 |
|
H911 |
-0.073(2) |
0.576(2) |
0.2698(16) |
0.028 |
|
H912 |
0.114(2) |
0.606(2) |
0.3633(16) |
0.028 |
|
H921 |
0.143(3) |
0.354(2) |
0.3444(18) |
0.039 |
|
* Ueq is defined as one third of the trace of the orthogonalized Uij tensor. |
||||
|
Table 3. Anisotropic atomic displacement parameters * (Å2) for sugar. |
||||||
|
Atom |
U11 |
U22 |
U33 |
U23 |
U13 |
U12 |
|
O1 |
0.0221(4) |
0.0174(4) |
0.0189(4) |
-0.0001(3) |
0.0086(4) |
-0.0006(3) |
|
C1 |
0.0174(5) |
0.0164(6) |
0.0149(5) |
-0.0007(4) |
0.0043(4) |
-0.0004(4) |
|
C2 |
0.0176(6) |
0.0195(6) |
0.0169(5) |
0.0015(5) |
0.0035(4) |
0.0017(5) |
|
O21 |
0.0183(4) |
0.0257(5) |
0.0255(5) |
0.0011(4) |
0.0080(4) |
-0.0003(4) |
|
C3 |
0.0239(6) |
0.0177(6) |
0.0176(6) |
0.0006(5) |
0.0065(5) |
0.0028(5) |
|
O31 |
0.0395(6) |
0.0241(5) |
0.0286(5) |
0.0068(4) |
0.0171(5) |
0.0138(4) |
|
C4 |
0.0256(6) |
0.0154(6) |
0.0217(6) |
-0.0006(5) |
0.0083(5) |
-0.0017(5) |
|
O41 |
0.0370(6) |
0.0164(5) |
0.0524(7) |
-0.0045(5) |
0.0190(5) |
-0.0053(4) |
|
C5 |
0.0204(6) |
0.0191(6) |
0.0183(6) |
0.0010(5) |
0.0045(5) |
-0.0033(5) |
|
C51 |
0.0223(6) |
0.0254(7) |
0.0264(6) |
0.0048(5) |
0.0099(5) |
0.0003(5) |
|
O52 |
0.0364(6) |
0.0270(5) |
0.0216(4) |
0.0037(4) |
0.0124(4) |
0.0059(5) |
|
O11 |
0.0179(4) |
0.0136(4) |
0.0167(4) |
0.0007(3) |
0.0025(3) |
-0.0011(3) |
|
C6 |
0.0148(5) |
0.0148(6) |
0.0178(5) |
-0.0001(5) |
0.0047(4) |
0.0001(4) |
|
C61 |
0.0150(5) |
0.0203(6) |
0.0255(6) |
0.0010(5) |
0.0067(5) |
-0.0027(5) |
|
O62 |
0.0197(4) |
0.0281(5) |
0.0246(5) |
0.0037(4) |
0.0104(4) |
0.0021(4) |
|
C7 |
0.0162(5) |
0.0165(6) |
0.0177(5) |
0.0009(5) |
0.0046(4) |
-0.0009(4) |
|
O71 |
0.0241(5) |
0.0205(5) |
0.0189(4) |
-0.0030(4) |
0.0051(4) |
-0.0023(4) |
|
C8 |
0.0149(5) |
0.0183(6) |
0.0197(6) |
0.0027(5) |
0.0043(4) |
0.0005(5) |
|
O81 |
0.0140(4) |
0.0292(5) |
0.0272(5) |
0.0056(4) |
0.0022(4) |
0.0016(4) |
|
O6 |
0.0147(4) |
0.0196(4) |
0.0213(4) |
-0.0052(3) |
0.0032(3) |
0.0011(3) |
|
C9 |
0.0151(6) |
0.0169(6) |
0.0228(6) |
0.0001(5) |
0.0049(5) |
0.0020(4) |
|
C91 |
0.0210(6) |
0.0261(7) |
0.0249(6) |
-0.0030(5) |
0.0097(5) |
0.0013(5) |
|
O92 |
0.0215(5) |
0.0298(5) |
0.0290(5) |
0.0054(4) |
0.0093(4) |
0.0009(4) |
|
* The anisotropic atomic displacement factor exponent takes the form: -2p2 [ h2a*2U11 + ... + 2hka*b*U12 ] |
||||||
|
Table 4. Bond lengths (Å), valence and torsion angles (°) for sugar. |
|||||||
|
O1-C1 |
1.4188(14) |
|
O1-C5 |
1.4460(16) |
|
C1-O11 |
1.4293(14) |
|
C1-C2 |
1.5331(17) |
|
C1-H11 |
0.951(17) |
|
C2-O21 |
1.4347(16) |
|
C2-C3 |
1.5206(18) |
|
C2-H21 |
0.974(16) |
|
O21-H211 |
0.85(2) |
|
C3-O31 |
1.4307(16) |
|
C3-C4 |
1.5251(17) |
|
C3-H31 |
0.965(16) |
|
O31-H311 |
0.81(2) |
|
C4-O41 |
1.4181(17) |
|
C4-C5 |
1.5269(18) |
|
C4-H41 |
0.961(16) |
|
O41-H411 |
0.75(2) |
|
C5-C51 |
1.5252(17) |
|
C5-H51 |
0.948(16) |
|
C51-O52 |
1.4186(17) |
|
C51-H511 |
0.977(19) |
|
C51-H512 |
0.958(19) |
|
O52-H521 |
0.77(2) |
|
O11-C6 |
1.4388(15) |
|
C6-O6 |
1.4104(14) |
|
C6-C61 |
1.5221(16) |
|
C6-C7 |
1.5436(16) |
|
C61-O62 |
1.4319(16) |
|
C61-H611 |
0.995(17) |
|
C61-H612 |
0.968(16) |
|
O62-H621 |
0.83(2) |
|
C7-O71 |
1.4124(15) |
|
C7-C8 |
1.5233(17) |
|
C7-H71 |
0.987(17) |
|
O71-H711 |
0.80(2) |
|
C8-O81 |
1.4308(15) |
|
C8-C9 |
1.5243(18) |
|
C8-H81 |
0.950(17) |
|
O81-H811 |
0.78(2) |
|
O6-C9 |
1.4555(14) |
|
C9-C91 |
1.5114(17) |
|
C9-H91 |
0.943(18) |
|
C91-O92 |
1.4310(18) |
|
C91-H911 |
0.958(18) |
|
C91-H912 |
1.007(18) |
|
O92-H921 |
0.83(2) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
C1-O1-C5 |
115.67(9) |
|
O1-C1-O11 |
110.04(9) |
|
O1-C1-C2 |
110.82(10) |
|
O11-C1-C2 |
110.12(10) |
|
O1-C1-H11 |
105.2(9) |
|
O11-C1-H11 |
111.4(10) |
|
C2-C1-H11 |
109.2(9) |
|
O21-C2-C3 |
109.96(10) |
|
O21-C2-C1 |
109.92(10) |
|
C3-C2-C1 |
111.16(10) |
|
O21-C2-H21 |
108.4(10) |
|
C3-C2-H21 |
109.1(10) |
|
C1-C2-H21 |
108.3(10) |
|
C2-O21-H211 |
108.9(12) |
|
O31-C3-C2 |
111.54(11) |
|
O31-C3-C4 |
107.62(10) |
|
C2-C3-C4 |
107.91(10) |
|
O31-C3-H31 |
110.5(10) |
|
C2-C3-H31 |
109.2(10) |
|
C4-C3-H31 |
110.0(9) |
|
C3-O31-H311 |
109.1(15) |
|
O41-C4-C3 |
112.59(11) |
|
O41-C4-C5 |
105.09(11) |
|
C3-C4-C5 |
110.74(11) |
|
O41-C4-H41 |
112.2(10) |
|
C3-C4-H41 |
106.8(9) |
|
C5-C4-H41 |
109.4(10) |
|
C4-O41-H411 |
109.1(18) |
|
O1-C5-C51 |
105.63(11) |
|
O1-C5-C4 |
110.63(10) |
|
C51-C5-C4 |
112.12(11) |
|
O1-C5-H51 |
110.9(10) |
|
C51-C5-H51 |
109.5(10) |
|
C4-C5-H51 |
108.1(10) |
|
O52-C51-C5 |
111.57(11) |
|
O52-C51-H511 |
110.6(11) |
|
C5-C51-H511 |
106.2(10) |
|
O52-C51-H512 |
111.7(11) |
|
C5-C51-H512 |
109.3(11) |
|
H511-C51-H512 |
107.3(14) |
|
C51-O52-H521 |
110.0(16) |
|
C1-O11-C6 |
113.51(9) |
|
O6-C6-O11 |
110.69(9) |
|
O6-C6-C61 |
107.14(10) |
|
O11-C6-C61 |
110.13(10) |
|
O6-C6-C7 |
105.23(9) |
|
O11-C6-C7 |
108.22(10) |
|
C61-C6-C7 |
115.31(10) |
|
O62-C61-C6 |
110.88(10) |
|
O62-C61-H611 |
108.1(10) |
|
C6-C61-H611 |
109.2(10) |
|
O62-C61-H612 |
111.7(10) |
|
C6-C61-H612 |
107.7(9) |
|
H611-C61-H612 |
109.2(14) |
|
C61-O62-H621 |
105.8(13) |
|
O71-C7-C8 |
115.47(10) |
|
O71-C7-C6 |
115.68(10) |
|
C8-C7-C6 |
102.39(9) |
|
O71-C7-H71 |
106.7(9) |
|
C8-C7-H71 |
108.0(9) |
|
C6-C7-H71 |
108.3(9) |
|
C7-O71-H711 |
107.2(14) |
|
O81-C8-C7 |
112.01(10) |
|
O81-C8-C9 |
111.42(11) |
|
C7-C8-C9 |
102.62(10) |
|
O81-C8-H81 |
111.1(10) |
|
C7-C8-H81 |
109.4(10) |
|
C9-C8-H81 |
110.0(10) |
|
C8-O81-H811 |
107.8(15) |
|
C6-O6-C9 |
111.45(9) |
|
O6-C9-C91 |
109.49(10) |
|
O6-C9-C8 |
105.41(10) |
|
C91-C9-C8 |
115.15(11) |
|
O6-C9-H91 |
108.8(10) |
|
C91-C9-H91 |
106.7(10) |
|
C8-C9-H91 |
111.1(10) |
|
O92-C91-C9 |
113.08(11) |
|
O92-C91-H911 |
104.3(11) |
|
C9-C91-H911 |
109.9(10) |
|
O92-C91-H912 |
110.4(10) |
|
C9-C91-H912 |
110.3(10) |
|
H911-C91-H912 |
108.6(14) |
|
C91-O92-H921 |
106.5(14) |
|
|
|
|
|
|
|
|
|
|
|
|
|
C5-O1-C1-O11 |
67.51(12) |
|
C5-O1-C1-C2 |
-54.53(13) |
|
O1-C1-C2-O21 |
177.12(10) |
|
O11-C1-C2-O21 |
55.13(13) |
|
O1-C1-C2-C3 |
55.14(13) |
|
O11-C1-C2-C3 |
-66.85(13) |
|
O21-C2-C3-O31 |
63.45(13) |
|
C1-C2-C3-O31 |
-174.59(10) |
|
O21-C2-C3-C4 |
-178.54(10) |
|
C1-C2-C3-C4 |
-56.59(13) |
|
O31-C3-C4-O41 |
-65.28(14) |
|
C2-C3-C4-O41 |
174.22(11) |
|
O31-C3-C4-C5 |
177.39(11) |
|
C2-C3-C4-C5 |
56.89(13) |
|
C1-O1-C5-C51 |
176.52(10) |
|
C1-O1-C5-C4 |
54.97(13) |
|
O41-C4-C5-O1 |
-177.20(10) |
|
C3-C4-C5-O1 |
-55.36(13) |
|
O41-C4-C5-C51 |
65.17(14) |
|
C3-C4-C5-C51 |
-173.00(11) |
|
O1-C5-C51-O52 |
-56.70(14) |
|
C4-C5-C51-O52 |
63.88(15) |
|
O1-C1-O11-C6 |
108.32(11) |
|
C2-C1-O11-C6 |
-129.23(10) |
|
C1-O11-C6-O6 |
-44.83(12) |
|
C1-O11-C6-C61 |
73.46(12) |
|
C1-O11-C6-C7 |
-159.66(9) |
|
O6-C6-C61-O62 |
171.14(10) |
|
O11-C6-C61-O62 |
50.68(13) |
|
C7-C6-C61-O62 |
-72.13(14) |
|
O6-C6-C7-O71 |
-157.61(9) |
|
O11-C6-C7-O71 |
-39.24(13) |
|
C61-C6-C7-O71 |
84.58(13) |
|
O6-C6-C7-C8 |
-31.15(12) |
|
O11-C6-C7-C8 |
87.21(11) |
|
C61-C6-C7-C8 |
-148.97(11) |
|
O71-C7-C8-O81 |
-78.53(14) |
|
C6-C7-C8-O81 |
154.88(10) |
|
O71-C7-C8-C9 |
161.85(10) |
|
C6-C7-C8-C9 |
35.26(12) |
|
O11-C6-O6-C9 |
-102.24(11) |
|
C61-C6-O6-C9 |
137.66(10) |
|
C7-C6-O6-C9 |
14.45(12) |
|
C6-O6-C9-C91 |
132.70(11) |
|
C6-O6-C9-C8 |
8.28(13) |
|
O81-C8-C9-O6 |
-147.55(10) |
|
C7-C8-C9-O6 |
-27.53(12) |
|
O81-C8-C9-C91 |
91.66(13) |
|
C7-C8-C9-C91 |
-148.32(11) |
|
O6-C9-C91-O92 |
-70.06(14) |
|
C8-C9-C91-O92 |
48.48(16) |
|
Table 6. Hydrogen bond information for sugar (Å and °). |
||||
|
D¾H¼A* |
d(D¾H) |
d(H¼A) |
d(D¼A) |
Ð(DHA) |
|
O21¾H211¼O92I |
0.85(2) |
2.01(2) |
2.8427(15) |
168.8(17) |
|
O31¾H311¼O71II |
0.81(2) |
2.04(2) |
2.8499(14) |
173(2) |
|
O41¾H411¼O6III |
0.75(2) |
2.42(2) |
2.8257(14) |
115(2) |
|
O52¾H521¼O31IV |
0.77(2) |
2.07(2) |
2.8310(16) |
166(2) |
|
O62¾H621¼O21 |
0.83(2) |
1.98(2) |
2.7768(14) |
160.9(19) |
|
O71¾H711¼O81V |
0.80(2) |
2.07(2) |
2.8483(15) |
166.1(18) |
|
O81¾H811¼O62VI |
0.78(2) |
1.93(2) |
2.7102(14) |
171(2) |
|
O92¾H921¼O1 |
0.83(2) |
2.03(2) |
2.8409(14) |
166(2) |
|
* D - donor atom, H - hydrogen, A - acceptor. |
||||
|
Symmetry codes: (I) x+1,y,z; (II) -x+1,y-1/2,-z; (III) x,y-1,z; (IV) -x+1,y+1/2,-z+1; (V) -x,y-1/2,-z; (VI) x-1,y,z |
||||