Information card for entry 2102074

Structure parameters

• Common name: 2-Oxa-4-androsten-3,17-dione
• Chemical name: 2-Oxa-4-androsten-3,17-dione
• Formula: C18 H24 O3
• Calculated formula: C18 H24 O3
• SMILES: C1OC(=O)C=C2CC[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: 6.2321 ± 0.0003 Å
• b: 9.9264 ± 0.0006 Å
• c: 12.812 ± 0.0008 Å
• α: 90°
• β: 97.079 ± 0.005°
• γ: 90°
• Cell volume: 786.54 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No