Information card for entry 2242104

Structure parameters

• Chemical name: 2-{[(4-Iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate
• Formula: C15 H16 N3 O3.5
• Calculated formula: C15 H16 N3 O3.5
• SMILES: O=C(NC[n+]1ccc(N)c(c1)C)c1ccccc1C(=O)[O-].O
• Title of publication: The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate
• Authors of publication: Chidan Kumar, C. S.; Sim, Ai Jia; Ng, Weng Zhun; Chia, Tze Shyang; Loh, Wan-Sin; Kwong, Huey Chong; Quah, Ching Kheng; Naveen, S.; Lokanath, N. K.; Warad, Ismail
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 927 - 931
• a: 21.3157 ± 0.0018 Å
• b: 11.9883 ± 0.0008 Å
• c: 22.8642 ± 0.0015 Å
• α: 90°
• β: 103.729 ± 0.002°
• γ: 90°
• Cell volume: 5675.8 ± 0.7 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• 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: 0.0714
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No