Information card for entry 2229009

Structure parameters

• Chemical name: (22<i>E</i>,24<i>R</i>)-5α-Ergosta-2,22-dien-6-one
• Formula: C28 H44 O
• Calculated formula: C28 H44 O
• SMILES: O=C1[C@H]2CC=CC[C@@]2([C@@H]2[C@@H](C1)[C@H]1[C@](CC2)([C@H](CC1)[C@H](C)/C=C/[C@@H](C(C)C)C)C)C
• Title of publication: (22<i>E</i>,24<i>R</i>)-5α-Ergosta-2,22-dien-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: o507
• a: 9.812 ± 0.003 Å
• b: 7.578 ± 0.002 Å
• c: 16.13 ± 0.005 Å
• α: 90°
• β: 92.832 ± 0.004°
• γ: 90°
• Cell volume: 1197.9 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes