Information card for entry 2208319

Structure parameters

• Chemical name: [4-(2,3-Dichlorophenyl)piperazin-1-yl][2-(2- methoxyphenylsulfanyl)phenyl]methanone
• Formula: C24 H22 Cl2 N2 O2 S
• Calculated formula: C24 H22 Cl2 N2 O2 S
• SMILES: S(c1c(OC)cccc1)c1ccccc1C(=O)N1CCN(CC1)c1cccc(Cl)c1Cl
• Title of publication: [4-(2,3-Dichlorophenyl)piperazin-1-yl][2-(2-methoxyphenylsulfanyl)phenyl]methanone
• Authors of publication: Chu, Ji-Cheng; Shang, Zhen-Hua; Zhou, Xue-Qin; Liu, Dong-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1042 - o1043
• a: 17.034 ± 0.003 Å
• b: 7.6898 ± 0.0014 Å
• c: 17.229 ± 0.003 Å
• α: 90°
• β: 99.344 ± 0.003°
• γ: 90°
• Cell volume: 2226.8 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes