Information card for entry 1559020

Structure parameters

• Chemical name: (25<i>R</i>)-Spirost-4-en-3,6-dione
• Formula: C27 H38 O4
• Calculated formula: C27 H38 O4
• SMILES: C1CC(=O)C=C2C(=O)C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]2O[C@@]3([C@H]([C@H]12)C)CC[C@H](CO3)C)C
• Title of publication: Diosgenin-3,6-dione: second polymorph in space group <i>P</i>2~1~2~1~2~1~
• Authors of publication: Guerrero-Luna, Gabriel; Reyes Melchor, Jaquelin; Bernès, Sylvain; Hernández-Linares, María-Guadalupe
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 9
• Pages of publication: x201200
• a: 7.4768 ± 0.0003 Å
• b: 16.219 ± 0.0009 Å
• c: 19.4101 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2353.8 ± 0.2 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 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: 0.0694
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes