Information card for entry 2237111

Structure parameters

• Chemical name: (<i>E</i>)-16-(4-Chlorobenzylidene)estrone
• Formula: C25 H25 Cl O2
• Calculated formula: C25 H25 Cl O2
• SMILES: c1c(ccc2c1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC(=C\c1ccc(cc1)Cl)/C2=O)O
• Title of publication: (<i>E</i>)-16-(4-Chlorobenzylidene)estrone
• Authors of publication: Suresh, J.; Thenmozhi, H.; Jeyachandran, Veerappan; Kumar, R. Ranjith; Lakshman, P. L. Nilantha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o111
• a: 6.3601 ± 0.0003 Å
• b: 11.2012 ± 0.0006 Å
• c: 28.3043 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2016.42 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes