Information card for entry 2237985

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-1-cyclopropyl-2-(2-fluorophenyl)-5-phenylpentane-1,5-dione
• Formula: C26 H22 Cl F O2
• Calculated formula: C26 H22 Cl F O2
• SMILES: Clc1ccc(cc1)[C@@H]([C@@H](c1ccccc1F)C(=O)C1CC1)CC(=O)c1ccccc1.Clc1ccc(cc1)[C@H]([C@H](c1ccccc1F)C(=O)C1CC1)CC(=O)c1ccccc1
• Title of publication: 3-(4-Chlorophenyl)-1-cyclopropyl-2-(2-fluorophenyl)-5-phenylpentane-1,5-dione
• Authors of publication: Srinivasan, Thothadri; Senthilkumar, Govindaraj; Manikandan, Haridoss; Gopalakrishnan, Mannathusamy; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o816
• a: 40.0712 ± 0.0018 Å
• b: 5.684 ± 0.0002 Å
• c: 18.647 ± 0.0008 Å
• α: 90°
• β: 92.903 ± 0.002°
• γ: 90°
• Cell volume: 4241.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes