Information card for entry 2232185

Structure parameters

• Chemical name: 3-(4-Bromophenyl)-<i>N</i>,<i>N</i>-dimethyl-3-oxopropan-1-aminium chloride
• Formula: C11 H15 Br Cl N O
• Calculated formula: C11 H15 Br Cl N O
• SMILES: Brc1ccc(cc1)C(=O)CC[NH+](C)C.[Cl-]
• Title of publication: 3-(4-Bromophenyl)-<i>N</i>,<i>N</i>-dimethyl-3-oxopropan-1-aminium chloride
• Authors of publication: Abonia, Rodrigo; Schollmeyer, Dieter; Arteaga, Danny
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2969
• a: 10.505 ± 0.0008 Å
• b: 12.5694 ± 0.0005 Å
• c: 10.6483 ± 0.0005 Å
• α: 90°
• β: 115.594 ± 0.002°
• γ: 90°
• Cell volume: 1268.06 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes