Information card for entry 2013086

Structure parameters

• Chemical name: 2-Hydroxy-3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl)benzoate monohydrate
• Formula: C13 H15 N3 O4
• Calculated formula: C13 H15 N3 O4
• SMILES: [O-]C(=O)c1cccc(c1O)C1[NH2+]CCc2[nH]cnc12.O
• Title of publication: 2-Hydroxy-3-(4,5,6,7-tetrahydro-1<i>H</i>-imidazo[4,5-<i>c</i>]pyridin-5-ium-4-yl)benzoate monohydrate
• Authors of publication: Anwar Usman; Chandini R. Nayar; P. A. Unnikrishnan; P. B. Sreeja; M. R. Prathapachandra Kurup; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o724 - o726
• a: 12.4975 ± 0.0013 Å
• b: 7.7837 ± 0.0008 Å
• c: 13.132 ± 0.0014 Å
• α: 90°
• β: 100.402 ± 0.002°
• γ: 90°
• Cell volume: 1256.4 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes