Information card for entry 2102079

Structure parameters

• Common name: 6,17-dihydroxy-2-oxaandrost-4-ene-3-one
• Chemical name: 6,17-dihydroxy-2-oxaandrost-4-ene-3-one
• Formula: C18 H26 O4
• Calculated formula: C18 H26 O4
• SMILES: C1OC(=O)C=C2[C@@H](O)C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1O)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: 9.3361 ± 0.0007 Å
• b: 9.6261 ± 0.0007 Å
• c: 17.764 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1596.5 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for all reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.0859
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No