Information card for entry 2222035

Structure parameters

• Chemical name: 1-Chloro-2-(4-phenylpiperazin-1-yl)ethanone
• Formula: C12 H15 Cl N2 O
• Calculated formula: C12 H15 Cl N2 O
• SMILES: ClCC(=O)N1CCN(c2ccccc2)CC1
• Title of publication: 1-Chloro-2-(4-phenylpiperazin-1-yl)ethanone
• Authors of publication: Xu, Yong-Ji; Jing, Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1211
• a: 9.4423 ± 0.0019 Å
• b: 8.5629 ± 0.0017 Å
• c: 14.506 ± 0.003 Å
• α: 90°
• β: 101.34 ± 0.03°
• γ: 90°
• Cell volume: 1150 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes