Information card for entry 2203655

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 ų
• 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