Information card for entry 2228998

Structure parameters

• Chemical name: (22<i>E</i>,24<i>R</i>)-3α,5-Cyclo-5α-ergosta-22-en-6-one
• Formula: C28 H44 O
• Calculated formula: C28 H44 O
• SMILES: O=C1[C@@]23[C@H](CC[C@@]3([C@@H]3[C@@H](C1)[C@H]1[C@](CC3)([C@H](CC1)[C@H](C)/C=C/[C@@H](C(C)C)C)C)C)C2
• Title of publication: (22<i>E</i>,24<i>R</i>)-3α,5-Cyclo-5α-ergosta-22-en-6-one
• Authors of publication: Sheng, Liu-qing; Zeng, Fang; Chen, Fei; Xia, Chun-nian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o244
• a: 7.6628 ± 0.0019 Å
• b: 10.516 ± 0.003 Å
• c: 29.855 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2405.8 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes