Information card for entry 7052498

Structure parameters

• Formula: C12 H11 N3 O3
• Calculated formula: C12 H11 N3 O3
• SMILES: O=c1n(c(cc(n1)C)C)c1cc(N(=O)=O)ccc1
• Title of publication: Crystal engineering of two-dimensional polar layer structures: hydrogen bond networks in some N-meta-phenylpyrimidinones
• Authors of publication: George, Sumod; Nangia, Ashwini; Bagieu-Beucher, Muriel; Masse, René; Nicoud, Jean-François
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 3
• Pages of publication: 568
• a: 7.126 ± 0.006 Å
• b: 7.635 ± 0.001 Å
• c: 11.337 ± 0.002 Å
• α: 102.33 ± 0.01°
• β: 103.28 ± 0.05°
• γ: 96.74 ± 0.05°
• Cell volume: 577.4 ± 0.5 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 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: 0.057
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections: 2.727
• Goodness-of-fit parameter for all reflections included in the refinement: 2.73
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No