Information card for entry 2242124

Structure parameters

• Common name: Equilenin
• Chemical name: 3-Hydroxy-13-methyl-11,12,13,14,15,16-hexahydrocyclopenta[<i>a</i>]phenanthren-17-one
• Formula: C18 H18 O2
• Calculated formula: C18 H18 O2
• SMILES: Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CCC2=O)C
• Title of publication: Structure of Equilenin at 100K: an estrone-related steroid
• Authors of publication: Frampton, Christopher S.; MacNicol, David D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1223 - 1226
• a: 7.27709 ± 0.00007 Å
• b: 7.32686 ± 0.00006 Å
• c: 25.5179 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1360.57 ± 0.02 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0293
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes