Information card for entry 2217044

Structure parameters

• Chemical name: 4-(3,4-Dichlorophenyl)-3,4-dihydronaphthalen-1(2<i>H</i>)-one
• Formula: C16 H12 Cl2 O
• Calculated formula: C16 H12 Cl2 O
• SMILES: Clc1cc(C2CCC(=O)c3c2cccc3)ccc1Cl
• Title of publication: 4-(3,4-Dichlorophenyl)-3,4-dihydronaphthalen-1(2<i>H</i>)-one
• Authors of publication: Ding, Hui; Wang, Xin; Liu, Dong-Zhi; Li, Ai-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o128
• a: 10.7705 ± 0.0014 Å
• b: 10.7317 ± 0.0014 Å
• c: 12.3765 ± 0.0016 Å
• α: 90°
• β: 111.359 ± 0.006°
• γ: 90°
• Cell volume: 1332.3 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes