Information card for entry 2102077

Structure parameters

• Common name: 6alpha-hydroxy-2-oxaandrost-4-ene-3,17-dione
• Chemical name: 6alpha-hydroxy-2-oxaandrost-4-ene-3,17-dione
• Formula: C18 H24 O4
• Calculated formula: C18 H24 O4
• SMILES: C1OC(=O)C=C2[C@@H](O)C[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: 6.2214 ± 0.0007 Å
• b: 12.05 ± 0.001 Å
• c: 10.888 ± 0.001 Å
• α: 90°
• β: 103.07 ± 0.01°
• γ: 90°
• Cell volume: 795.1 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.1013
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No