Information card for entry 2233080

Structure parameters

• Chemical name: <i>N</i>-[2-(4-Bromobenzoyl)ethyl]isopropylaminium chloride
• Formula: C12 H17 Br Cl N O
• Calculated formula: C12 H17 Br Cl N O
• SMILES: Brc1ccc(cc1)C(=O)CC[NH2+]C(C)C.[Cl-]
• Title of publication: <i>N</i>-[2-(4-Bromobenzoyl)ethyl]isopropylaminium chloride
• Authors of publication: Aydın, Abdullah; Akkurt, Mehmet; Gul, Halise Inci; Mete, Ebru; Sahin, Ertan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o71
• a: 19.7122 ± 0.0004 Å
• b: 19.7122 ± 0.0004 Å
• c: 7.1738 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2787.53 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1359
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No