Information card for entry 2237406

Structure parameters

• Chemical name: 5-(4-Chlorophenyl)-1-cyclopropyl-2-(2-fluorophenyl)-3-phenylpentane-1,5-dione
• Formula: C26 H22 Cl F O2
• Calculated formula: C26 H22 Cl F O2
• SMILES: C1CC1C(=O)[C@@H](c1ccccc1F)[C@@H](c1ccccc1)CC(=O)c1ccc(cc1)Cl.C1CC1C(=O)[C@H](c1ccccc1F)[C@H](c1ccccc1)CC(=O)c1ccc(cc1)Cl
• Title of publication: 5-(4-Chlorophenyl)-1-cyclopropyl-2-(2-fluorophenyl)-3-phenylpentane-1,5-dione
• Authors of publication: Srinivasan, Thothadri; Senthilkumar, Govindaraj; Manikandan, Haridoss; Neelakandan, Kaliaperumal; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o252
• a: 43.0465 ± 0.0015 Å
• b: 5.7257 ± 0.0002 Å
• c: 18.2828 ± 0.0006 Å
• α: 90°
• β: 109.103 ± 0.002°
• γ: 90°
• Cell volume: 4258 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes