Information card for entry 2022420

Structure parameters

• Common name: 5α,14α-Androstane, Form II w/ impurity
• Chemical name: 5α,14α-Androstane, Form II w/ impurity
• Formula: C57 H94 O
• Calculated formula: C57 H94 O
• Title of publication: Two crystallographic forms and the absolute structure of 5α,14α-androstane
• Authors of publication: Crittenden, Christopher M.; DiPasquale, Antonio G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 9
• a: 7.1699 ± 0.0001 Å
• b: 22.148 ± 0.0003 Å
• c: 29.8734 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4743.86 ± 0.12 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes