Information card for entry 2210349

Structure parameters

• Common name: vespertilin acetate
• Chemical name: 3β-Acetoxy-16β-hydroxypregn-5-ene-20-carboxylic acid 16-lactone
• Formula: C24 H34 O4
• Calculated formula: C24 H34 O4
• SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)C(=O)O3)C)C1)C
• Title of publication: 3β-Acetoxy-16β-hydroxypregn-5-ene-20-carboxylic acid 16-lactone (vespertilin acetate)
• Authors of publication: Flores-Alamo, Marcos; Rosiles-Exkiws, Jose A.; Iglesias-Arteaga, Martin A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3774 - o3775
• a: 9.829 ± 0.0012 Å
• b: 6.658 ± 0.0018 Å
• c: 16.566 ± 0.002 Å
• α: 90°
• β: 99.91 ± 0.009°
• γ: 90°
• Cell volume: 1067.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes