Information card for entry 2016544

Structure parameters

• Common name: 3,16-diacetyl pseudosolasodine B
• Chemical name: (25R)-22,26-epiminocholesta-5,22(<i>N</i>)-diene-3β,16β-diyl diacetate
• Formula: C31 H47 N O4
• Calculated formula: C31 H47 N O4
• SMILES: C1C[C@@H](CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]([C@@H]1[C@H](C)C1=NC[C@@H](CC1)C)OC(=O)C)C)OC(=O)C
• Title of publication: Accurate stereochemistry for two related 22,26-epiminocholestene derivatives
• Authors of publication: Vega-Baez, José Luis; Sandoval-Ramírez, Jesús; Meza-Reyes, Socorro; Montiel-Smith, Sara; Gómez-Calvario, Victor; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o214 - o216
• a: 6.1137 ± 0.0016 Å
• b: 11.6779 ± 0.0014 Å
• c: 41.33 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2950.8 ± 0.9 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Cell measurement pressure: 101 ± 2 kPa
• Number of distinct elements: 4
• 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: 0.0877
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes