Information card for entry 2235806

Structure parameters

• Common name: Diosgenin hemihydrate
• Chemical name: (25<i>R</i>)-Spirost-5-en-3-ol hemihydrate
• Formula: C27 H43 O3.5
• Calculated formula: C27 H43 O3.5
• SMILES: C1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@]1(O2)CC[C@H](CO1)C)C.O
• Title of publication: Diosgenin hemihydrate
• Authors of publication: Hernández Linares, María-Guadalupe; Bernès, Sylvain; Flores-Alamo, Marcos; Guerrero-Luna, Gabriel; Martínez-Gallegos, Anselmo A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2357
• a: 7.3483 ± 0.0005 Å
• b: 19.698 ± 0.002 Å
• c: 33.44 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4840.3 ± 0.7 ų
• Cell temperature: 136 ± 2 K
• Ambient diffraction temperature: 136 ± 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: 0.0993
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes