Information card for entry 2212591

Structure parameters

• Chemical name: N-(2,4-Dimethylphenyl)-N'-(3-pyridyl)urea monohydrate
• Formula: C14 H17 N3 O2
• Calculated formula: C14 H17 N3 O2
• SMILES: n1cccc(NC(=O)Nc2ccc(cc2C)C)c1.O
• Title of publication: <i>N</i>-(2,4-Dimethylphenyl)-<i>N</i>'-(3-pyridyl)urea monohydrate
• Authors of publication: Huang, Xiao-Juan; Liang, Jian-Jun; Xia, Yaz-Hao; Wu, Biao; Yang, Xiao-Juan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1217 - o1219
• a: 6.9265 ± 0.0006 Å
• b: 13.3777 ± 0.0011 Å
• c: 14.8549 ± 0.0012 Å
• α: 90°
• β: 100.563 ± 0.001°
• γ: 90°
• Cell volume: 1353.1 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.377
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes