Information card for entry 4504259

Structure parameters

• Common name: hydrate of N-(4-nitropheny)-N'-(3-hydroxyphenyl)-urea
• Chemical name: hydrate of N-(4-nitropheny)-N'-(3-hydroxyphenyl)-urea
• Formula: C13 H13 N3 O5
• Calculated formula: C13 H13 N3 O5
• SMILES: O=C(Nc1cccc(O)c1)Nc1ccc(N(=O)=O)cc1.O
• Title of publication: Crystal Structures ofN-Aryl-N'-4-Nitrophenyl Ureas: Molecular Conformation and Weak Interactions Direct the Strong Hydrogen Bond Synthon
• Authors of publication: Reddy, L. Sreenivas; Chandran, Sreekanth K.; George, Sumod; Babu, N. Jagadeesh; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2675 - 2690
• a: 6.7307 ± 0.001 Å
• b: 10.2019 ± 0.0015 Å
• c: 10.284 ± 0.0015 Å
• α: 77.995 ± 0.003°
• β: 84.11 ± 0.003°
• γ: 75.686 ± 0.003°
• Cell volume: 668.3 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No