Information card for entry 2235137

Structure parameters

• Chemical name: 5-Carbamoyl-2-methyl-1-(2-methylbenzyl)pyridinium bromide
• Formula: C15 H17 Br N2 O
• Calculated formula: C15 H17 Br N2 O
• SMILES: [Br-].NC(=O)c1ccc([n+](c1)Cc1ccccc1C)C
• Title of publication: 5-Carbamoyl-2-methyl-1-(2-methylbenzyl)pyridinium bromide
• Authors of publication: Kim, Kyung Beom; Yu, Seung Man; Kim, Cheal; Kim, Youngmee
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1609 - o1610
• a: 8.488 ± 0.0017 Å
• b: 10.502 ± 0.002 Å
• c: 33.45 ± 0.007 Å
• α: 90°
• β: 96.85 ± 0.03°
• γ: 90°
• Cell volume: 2960.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes