Information card for entry 2239519

Structure parameters

• Common name: deacetylcinobufalactam monohydrate
• Chemical name: Deacetylcinobufalactam monohydrate
• Formula: C24 H35 N O5
• Calculated formula: C24 H35 N O5
• SMILES: [nH]1cc([C@@H]2[C@]3(CC[C@H]4[C@@H](CC[C@@H]5C[C@@H](O)CC[C@]45C)[C@@]43O[C@@H]4[C@@H]2O)C)ccc1=O.O
• Title of publication: Deacetylcinobufalactam monohydrate
• Authors of publication: Tang, Hong-Jin; Yuan, Xiao-Feng; Tian, Hai-Yan; Ruan, Li-Juan; Jiang, Ren-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o651 - o652
• a: 8.0097 ± 0.0002 Å
• b: 12.1155 ± 0.0004 Å
• c: 11.3627 ± 0.0003 Å
• α: 90°
• β: 95.077 ± 0.003°
• γ: 90°
• Cell volume: 1098.33 ± 0.05 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes