Information card for entry 2016545

Structure parameters

• Common name: 16-hydroxy-oblonginine 3-acetate
• Chemical name: (22S,25R)-16β-hydroxy-22,26-epiminocholesta-5-ene-3β-yl acetate
• Formula: C29 H47 N O3
• Calculated formula: C29 H47 N O3
• SMILES: C[C@@H]1CC[C@H](NC1)[C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)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: 10.026 ± 0.002 Å
• b: 7.4403 ± 0.0014 Å
• c: 35.508 ± 0.006 Å
• α: 90°
• β: 95.512 ± 0.018°
• γ: 90°
• Cell volume: 2636.5 ± 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: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes