Information card for entry 2207746

Structure parameters

• Chemical name: 2-[1-(3,4-Dichlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-2H- naphthalen-1-one
• Formula: C25 H20 Cl2 O2
• Calculated formula: C25 H20 Cl2 O2
• SMILES: Clc1cc([C@@H](CC(=O)c2ccccc2)[C@H]2C(=O)c3ccccc3CC2)ccc1Cl.Clc1cc([C@H](CC(=O)c2ccccc2)[C@@H]2C(=O)c3ccccc3CC2)ccc1Cl
• Title of publication: 2-[1-(3,4-Dichlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-2<i>H</i>-naphthalen-1-one
• Authors of publication: Liang-Ce Rong; Xiao-Yue Li; Chang-Sheng Yao; Hai-Ying Wang; Da-Qing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o35 - o36
• a: 9.9826 ± 0.0019 Å
• b: 17.858 ± 0.003 Å
• c: 11.703 ± 0.002 Å
• α: 90°
• β: 91.667 ± 0.003°
• γ: 90°
• Cell volume: 2085.4 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes