Information card for entry 2007972

Structure parameters

• Chemical name: 3β-acetoxy-17β-picolyl-5-androsten-16-one.
• Formula: C27 H35 N O3
• Calculated formula: C27 H35 N O3
• SMILES: O=C1C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C)CC[C@@]4([C@H]3CC[C@@]2([C@H]1Cc1ncccc1)C)C
• Title of publication: Structure‒Activity Relationships in 16- and 17-Substituted 5-Androstenes: 3β-Acetoxy-17β-picolyl-5-androsten-16-one
• Authors of publication: Lazar, Dušan; Stanković, Slobodanka; Sakač, Marija; Penov-Gašić, Katarina; Kovačević, Radmila; Medić-Mijačević, Ljubica; Pilati, Tullio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1965 - 1968
• a: 9.727 ± 0.002 Å
• b: 10.335 ± 0.002 Å
• c: 24.177 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2430.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.13
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.19
• Weighted residual factors for significantly intense reflections: 0.133
• Goodness-of-fit parameter for all reflections: 0.893
• Goodness-of-fit parameter for significantly intense reflections: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes