Information card for entry 2229504

Structure parameters

• Chemical name: 2-Chloro-1-[4-(2-fluorobenzyl)piperazin-1-yl]ethanone
• Formula: C13 H16 Cl F N2 O
• Calculated formula: C13 H16 Cl F N2 O
• SMILES: O=C(N1CCN(Cc2c(F)cccc2)CC1)CCl
• Title of publication: 2-Chloro-1-[4-(2-fluorobenzyl)piperazin-1-yl]ethanone
• Authors of publication: Zhang, Cunlong; Zhai, Xin; Wan, Furen; Gong, Ping; Jiang, Yuyang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o708
• a: 7.935 ± 0.0005 Å
• b: 8.461 ± 0.0004 Å
• c: 19.004 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1275.89 ± 0.12 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes