Information card for entry 2022421

Structure parameters

• Common name: Androstane Form II Pure
• Chemical name: 5α,14α-Androstane
• Formula: C19 H32
• Calculated formula: C19 H32
• SMILES: C1CCC[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1)C
• 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: 7.1465 ± 0.0001 Å
• b: 22.2064 ± 0.0001 Å
• c: 30.0679 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4771.72 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 2
• 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: 0.0305
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes