Information card for entry 2102080

Structure parameters

• Common name: 2-Oxa-4-androsten-3,17-dione and 2-Oxa-6beta-hydroxy-4-androsten-3,17-dione
• Chemical name: 2-Oxa-4-androsten-3,17-dione and 2-Oxa-6beta-hydroxy-4-androsten-3,17-dione
• Formula: C18 H24 O4
• Calculated formula: C18 H23.721 O3.721
• SMILES: O=C1OC[C@]2(C(=C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)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: 6.2246 ± 0.0007 Å
• b: 12.014 ± 0.001 Å
• c: 10.915 ± 0.001 Å
• α: 90°
• β: 103.09 ± 0.01°
• γ: 90°
• Cell volume: 795.04 ± 0.14 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: 0.0334
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No