Information card for entry 2227587

Structure parameters

• Chemical name: 12β,14-Dihydroxy-3-oxo-5β,20(22)-cardenolide monohydrate
• Formula: C23 H32 O6
• Calculated formula: C23 H32 O6
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)C[C@H]([C@]1([C@@]3(CC[C@@H]1C1=CC(=O)OC1)O)C)O.O
• Title of publication: 12β,14-Dihydroxy-3-oxo-5β,20(22)-cardenolide monohydrate
• Authors of publication: He, Chao-Jun; Wang, Min; Sun, Hua; Liu, Zeng-bing; Fu, Yu-wan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2704
• a: 7.4017 ± 0.0015 Å
• b: 7.745 ± 0.0015 Å
• c: 10.215 ± 0.002 Å
• α: 99.51 ± 0.03°
• β: 94.7 ± 0.03°
• γ: 114.97 ± 0.03°
• Cell volume: 516 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes