Information card for entry 1546628

Structure parameters

• Chemical name: (3β,5α,25<i>R</i>)-12-(Hydroxyimino)spirostan-3-yl acetate
• Formula: C29 H45 N O5
• Calculated formula: C29 H45 N O5
• SMILES: N(=C\1C[C@H]2[C@@H](CC[C@H]3C[C@H](CC[C@]23C)OC(=O)C)[C@H]2[C@]1([C@@H]1[C@H](C2)O[C@@]2([C@H]1C)CC[C@H](CO2)C)C)/O
• Title of publication: (3β,5α,25<i>R</i>)-12-(Hydroxyimino)spirostan-3-yl acetate
• Authors of publication: Carrasco-Carballo, Alan; Guerrero-Luna, Gabriel; Hernández Linares, María-Guadalupe; Bernès, Sylvain
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: x170491
• a: 8.3161 ± 0.0002 Å
• b: 9.9302 ± 0.0005 Å
• c: 33.0414 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2728.58 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 0.2 K
• 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: 0.0767
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes