Information card for entry 2008240

Structure parameters

• Common name: Equilin
• Chemical name: 3-Hydroxyestra-1,3,5(10),7-tetraen-17-one
• Formula: C18 H20 O2
• Calculated formula: C18 H20 O2
• SMILES: Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• Title of publication: Equilin
• Authors of publication: Sawicki, Mark W.; Li, Naiyin; Ghosh, Debashis
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 425 - 427
• a: 6.5429 ± 0.0008 Å
• b: 9.0345 ± 0.0009 Å
• c: 23.894 ± 0.004 Å
• α: 90 ± 0.011°
• β: 90 ± 0.011°
• γ: 90 ± 0.01°
• Cell volume: 1412.4 ± 0.3 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: 0.052
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes