Crystallography Open Database

Information card for entry 2203655

2203654 << 2203655 >> 2203656

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Structure parameters

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 F_obs	Yes

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