Information card for entry 4504257

Structure parameters

• Formula: C17 H19 N3 O5 S
• Calculated formula: C17 H19 N3 O5 S
• SMILES: S(=O)(C)C.O=C(Nc1ccc(cc1)C(=O)C)Nc1ccc(N(=O)=O)cc1
• 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: 6.0509 ± 0.0006 Å
• b: 12.4575 ± 0.0012 Å
• c: 12.5937 ± 0.0011 Å
• α: 78.12 ± 0.002°
• β: 82.891 ± 0.002°
• γ: 80.105 ± 0.002°
• Cell volume: 911.3 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No