Information card for entry 2207871

Structure parameters

• Chemical name: 1-(2-Methoxyphenyl)-4-[2-(2-methoxyphenylsulfanyl)benzoyl]piperazine
• Formula: C25 H26 N2 O3 S
• Calculated formula: C25 H26 N2 O3 S
• SMILES: S(c1c(OC)cccc1)c1ccccc1C(=O)N1CCN(CC1)c1ccccc1OC
• Title of publication: 1-(2-Methoxyphenyl)-4-[2-(2-methoxyphenylsulfanyl)benzoyl]piperazine
• Authors of publication: Li, Ai-Jun; Tao, Min-Li; Ma, Jing; Zhou, Xue-Qin; Liu, Dong-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o158 - o159
• a: 12.483 ± 0.003 Å
• b: 16.535 ± 0.003 Å
• c: 12.504 ± 0.003 Å
• α: 90°
• β: 117.451 ± 0.003°
• γ: 90°
• Cell volume: 2290.3 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.1358
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes