Information card for entry 2235791

Structure parameters

• Chemical name: 1-Benzyl-2-dimethylamino-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium bromide
• Formula: C14 H22 Br N3
• Calculated formula: C14 H22 Br N3
• SMILES: [Br-].[N+]1(=C(N(C)C)N(C)CCC1)Cc1ccccc1
• Title of publication: 1-Benzyl-2-dimethylamino-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium bromide
• Authors of publication: Tiritiris, Ioannis; Kantlehner, Willi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2308
• a: 10.7814 ± 0.0007 Å
• b: 11.8538 ± 0.0008 Å
• c: 11.4782 ± 0.0008 Å
• α: 90°
• β: 93.332 ± 0.008°
• γ: 90°
• Cell volume: 1464.44 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes