Information card for entry 2238154
Chemical name |
3β,6α-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one |
Formula |
C31 H48 O7 |
Calculated formula |
C31 H48 O7 |
SMILES |
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)[C@]1(C2=C[C@@H]([C@@]2([C@]1(C)CC[C@@H](C2)OC(=O)C)O)OC(=O)C)O)C)C |
Title of publication |
3β,6α-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one |
Authors of publication |
Piccialli, Vincenzo; Tuzi, Angela; Oliviero, Giorgia; Borbone, Nicola; Centore, Roberto |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2013 |
Journal volume |
69 |
Journal issue |
7 |
Pages of publication |
o1109 - o1110 |
a |
10.964 ± 0.002 Å |
b |
9.155 ± 0.001 Å |
c |
14.74 ± 0.002 Å |
α |
90° |
β |
92.98 ± 0.01° |
γ |
90° |
Cell volume |
1477.5 ± 0.4 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
173 ± 2 K |
Number of distinct elements |
3 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0909 |
Residual factor for significantly intense reflections |
0.047 |
Weighted residual factors for significantly intense reflections |
0.087 |
Weighted residual factors for all reflections included in the refinement |
0.1065 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.072 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2238154.html