Information card for entry 1546658

Structure parameters

• Chemical name: (2,4-Dichlorophenyl)(3-hydroxypiperidin-1-yl)methanone
• Formula: C12 H13 Cl2 N O2
• Calculated formula: C12 H13 Cl2 N O2
• SMILES: Clc1ccc(C(=O)N2CCCC(O)C2)c(Cl)c1
• Title of publication: (2,4-Dichlorophenyl)(3-hydroxypiperidin-1-yl)methanone: crystal structure and Hirshfeld analysis
• Authors of publication: Mohamooda Sumaya, U.; Reuben Jonathan, D.; Era, Dravida Thendral; Gomathi, S.; Usha, G.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: x170813
• a: 13.9866 ± 0.0006 Å
• b: 7.9972 ± 0.0004 Å
• c: 23.122 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2586.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes