Information card for entry 2240476

Structure parameters

• Chemical name: 3-Mesityl-1-[(pyridin-2-yl)methyl]-3,4,5,6-tetrahydropyrimidin-1-ium bromide monohydrate
• Formula: C19 H26 Br N3 O
• Calculated formula: C19 H26 Br N3 O
• SMILES: [Br-].O.n1ccccc1CN1CCC[N+](=C1)c1c(cc(cc1C)C)C
• Title of publication: Crystal structure of 3-mesityl-1-[(pyridin-2-yl)methyl]-3,4,5,6-tetrahydropyrimidin-1-ium bromide monohydrate
• Authors of publication: Quo, Qi; Yang, Liangru; Mao, Pu; Xiao, Yongmei; Yuan, Jinwei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o224
• a: 15.5868 ± 0.0005 Å
• b: 14.6323 ± 0.0004 Å
• c: 17.0439 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3887.2 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 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: 0.0923
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes