Information card for entry 2233241

Structure parameters

• Chemical name: 2-Chloro-1-[4-(2,4-difluorobenzyl)piperazin-1-yl]ethanone
• Formula: C13 H15 Cl F2 N2 O
• Calculated formula: C13 H15 Cl F2 N2 O
• SMILES: ClCC(=O)N1CCN(Cc2c(F)cc(F)cc2)CC1
• Title of publication: 2-Chloro-1-[4-(2,4-difluorobenzyl)piperazin-1-yl]ethanone
• Authors of publication: Zhang, Bo; Damu, Guri L. V.; Lv, Jing-Song; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o70
• a: 7.895 ± 0.002 Å
• b: 8.512 ± 0.002 Å
• c: 19.884 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1336.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes