Information card for entry 2203655
Common name |
ergosterol peroxide |
Chemical name |
5α,8α-epidioxyergosta-6,22-dien-3β-ol methanol solvate |
Formula |
C29 H48 O4 |
Calculated formula |
C29 H48 O4 |
SMILES |
O[C@H]1CC[C@]2([C@]3(OO[C@]4(C=C3)[C@@H]2CC[C@]2([C@H]4CC[C@@H]2[C@H](C)/C=C/[C@@H](C(C)C)C)C)C1)C.OC |
Title of publication |
5α,8α-Epidioxyergosta-6,22-dien-3β-ol (ergosterol peroxide) methanol solvate |
Authors of publication |
Wang, Jian-Feng; Huang, Yao-Jian; Fang, Mei-Juan; Xie, Wen-Ling; Su, Wen-Jin; Zhao, Yu-Fen |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
5 |
Pages of publication |
o764 - o765 |
a |
10.022 ± 0.005 Å |
b |
7.373 ± 0.005 Å |
c |
19.156 ± 0.005 Å |
α |
90° |
β |
91.556 ± 0.005° |
γ |
90° |
Cell volume |
1415 ± 1.2 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 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 |
0.1318 |
Residual factor for significantly intense reflections |
0.0685 |
Weighted residual factors for significantly intense reflections |
0.1409 |
Weighted residual factors for all reflections included in the refinement |
0.1698 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.088 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2203655.html