Information card for entry 2237378

Structure parameters

• Chemical name: 1-Cyclopropyl-2-(2-fluorophenyl)-5-(4-fluorophenyl)-3-phenylpentane-1,5-dione
• Formula: C26 H22 F2 O2
• Calculated formula: C26 H22 F2 O2
• SMILES: C1CC1C(=O)[C@H](c1ccccc1F)[C@H](c1ccccc1)CC(=O)c1ccc(cc1)F.C1CC1C(=O)[C@@H](c1ccccc1F)[C@@H](c1ccccc1)CC(=O)c1ccc(cc1)F
• Title of publication: 1-Cyclopropyl-2-(2-fluorophenyl)-5-(4-fluorophenyl)-3-phenylpentane-1,5-dione
• Authors of publication: Srinivasan, Thothadri; Senthilkumar, Govindaraj; Manikandan, Haridoss; Gopalakrishanan, Mannathusamy; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o215
• a: 38.9453 ± 0.0014 Å
• b: 5.7769 ± 0.0002 Å
• c: 18.3045 ± 0.0007 Å
• α: 90°
• β: 95.334 ± 0.002°
• γ: 90°
• Cell volume: 4100.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0768
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1329
• 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