Information card for entry 2102075

Structure parameters

• Common name: 2-Oxa-5-alpha-androstane-3,17-dione
• Chemical name: 2-Oxa-5-alpha-androstane-3,17-dione
• Formula: C18 H26 O3
• Calculated formula: C18 H26 O3
• SMILES: C1OC(=O)C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1=O)C
• Title of publication: Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality
• Authors of publication: Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 512 - 525
• a: 6.318 ± 0.0004 Å
• b: 6.4489 ± 0.0005 Å
• c: 38.841 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1582.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No