Information card for entry 2232244

Structure parameters

• Chemical name: 1-[3-(4-Nitrophenyl)propanoyl]urea acetic acid monosolvate
• Formula: C12 H15 N3 O6
• Calculated formula: C12 H15 N3 O6
• SMILES: N(C(=O)CCc1ccc(N(=O)=O)cc1)C(=O)N.O=C(O)C
• Title of publication: 1-[3-(4-Nitrophenyl)propanoyl]urea acetic acid monosolvate
• Authors of publication: Merzouki, Soraya; Mouats, Chabane; Bendeif, El-Eulmi; Pillet, Sebastien; Bouchouit, Karim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2892
• a: 7.4252 ± 0.0003 Å
• b: 7.9601 ± 0.0003 Å
• c: 11.4375 ± 0.0004 Å
• α: 92.736 ± 0.003°
• β: 92.939 ± 0.003°
• γ: 91.091 ± 0.003°
• Cell volume: 674.2 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes