Information card for entry 2209463

Structure parameters

• Chemical name: N-benzyl-1-(dimethylamino)-2-methyl-1-oxopropan-2-aminium bromide
• Formula: C13 H21 Br N2 O
• Calculated formula: C13 H21 Br N2 O
• SMILES: [Br-].c1(ccccc1)C[NH2+]C(C)(C)C(=O)N(C)C
• Title of publication: <i>N</i>-Benzyl-1-(dimethylamino)-2-methyl-1-oxopropan-2-aminium bromide
• Authors of publication: Pavel Tuzina; Andreas Fischer; Peter Somfai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2971 - o2972
• a: 15.7845 ± 0.0008 Å
• b: 10.6592 ± 0.0014 Å
• c: 16.872 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2838.7 ± 0.5 ų
• Cell temperature: 299 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: 0.1334
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes