Information card for entry 2230151

Structure parameters

• Chemical name: (22<i>E</i>,24<i>R</i>)-3β,5α,9α-Trihydroxyergosta-7,22-dien-6-one monohydrate
• Formula: C28 H46 O5
• Calculated formula: C28 H46 O5
• SMILES: O[C@H]1CC[C@]2([C@](O)(C1)C(=O)C=C1[C@]2(O)CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C.O
• Title of publication: (22<i>E</i>,24<i>R</i>)-3β,5α,9α-Trihydroxyergosta-7,22-dien-6-one monohydrate
• Authors of publication: Xu, Zhi-Hong; Peng, Xiao-Ping; Wang, Yi; Zhu, Wei-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1141 - o1142
• a: 6.7605 ± 0.0008 Å
• b: 7.2626 ± 0.0011 Å
• c: 28.461 ± 0.002 Å
• α: 90°
• β: 96.083 ± 0.001°
• γ: 90°
• Cell volume: 1389.5 ± 0.3 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: 0.0894
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes