Information card for entry 2016317
Common name |
(3aS*,4S*,5S*,9R*,9aS*)-4-(acetyloxy)-9-[(acetyloxy)methyl]-2,2-dimethyl perhydrocycloocta[d][1,3]dioxol-5-yl acetate |
Chemical name |
(3aS*,4R*,8S*,9S*,9aS*)-8,9-diacetoxy-2,2-dimethylcyclooctano[d][1,3]dioxan- 4-ylmethyl acetate |
Formula |
C18 H28 O8 |
Calculated formula |
C18 H28 O8 |
SMILES |
O(C[C@H]1[C@H]2OC(O[C@H]2[C@@H](OC(=O)C)[C@H](OC(=O)C)CCC1)(C)C)C(=O)C.O(C[C@@H]1[C@@H]2OC(O[C@@H]2[C@H](OC(=O)C)[C@@H](OC(=O)C)CCC1)(C)C)C(=O)C |
Title of publication |
Packing in three cyclooctitol acetates |
Authors of publication |
Goverdhan Mehta; Saikat Sen; Kotapalli Pallavi |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
12 |
Pages of publication |
o726 - o728 |
a |
19.206 ± 0.012 Å |
b |
26.611 ± 0.017 Å |
c |
7.748 ± 0.005 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
3960 ± 4 Å3 |
Cell temperature |
291 ± 2 K |
Ambient diffraction temperature |
291 ± 2 K |
Number of distinct elements |
3 |
Space group number |
56 |
Hermann-Mauguin space group symbol |
P c c n |
Hall space group symbol |
-P 2ab 2ac |
Residual factor for all reflections |
0.0604 |
Residual factor for significantly intense reflections |
0.0424 |
Weighted residual factors for significantly intense reflections |
0.1036 |
Weighted residual factors for all reflections included in the refinement |
0.1109 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.037 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKa |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2016317.html