Information card for entry 2011641

Structure parameters

• Chemical name: 5α-9(11)(16)-pregnadien-3β-ol-20-oxime acetate
• Formula: C23 H33 N O3
• Calculated formula: C23 H33 N O3
• SMILES: O/N=C(/C1=CC[C@@H]2[C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)C
• Title of publication: 20-Hydroxyimino-5α-pregna-9(11),16-dien-3β-yl acetate and 17-oxo-5α-androst-9(11)-en-3β-yl acetate
• Authors of publication: Novoa de Armas, Héctor; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Ruíz Garcia, José A.; Reyes Moreno, Mayra; Alvarez Ginarte, Yoanna M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: e582 - e583
• a: 7.0198 ± 0.0002 Å
• b: 12.0153 ± 0.0005 Å
• c: 24.669 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2080.7 ± 0.2 ų
• Cell temperature: 293 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: 0.0459
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections: 1.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes