Information card for entry 2240830
Chemical name |
15,16-Epoxy-7β,9α-dihydroxylabdane-13(16),14-dien-6-one |
Formula |
C20 H30 O4 |
Calculated formula |
C20 H30 O4 |
SMILES |
O[C@@]1([C@]2([C@H](C(=O)[C@@H](O)[C@@H]1C)C(CCC2)(C)C)C)CCc1ccoc1 |
Title of publication |
Crystal structure of 15,16-epoxy-7β,9α-dihydroxylabdane-13(16),14-dien-6-one |
Authors of publication |
Singh, Vikram Dev; Kamni; Amina, Musarat; Al-Musayeib, Nawal; Anthal, Sumati; Kant, Rajni |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2015 |
Journal volume |
71 |
Journal issue |
7 |
Pages of publication |
o483 - o484 |
a |
8.5757 ± 0.0007 Å |
b |
9.2957 ± 0.0008 Å |
c |
22.994 ± 0.002 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1833 ± 0.3 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
3 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.0849 |
Residual factor for significantly intense reflections |
0.0524 |
Weighted residual factors for significantly intense reflections |
0.0991 |
Weighted residual factors for all reflections included in the refinement |
0.1153 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.021 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2240830.html