Information card for entry 7050431

Structure parameters

• Formula: C12 H12 N2 O
• Calculated formula: C12 H12 N2 O
• SMILES: O=c1nc(cc(n1C)c1ccccc1)C
• 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: 18.468 ± 0.003 Å
• b: 7.214 ± 0.002 Å
• c: 15.603 ± 0.003 Å
• α: 90°
• β: 91.87 ± 0.02°
• γ: 90°
• Cell volume: 2077.7 ± 0.8 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections: 2.809
• Goodness-of-fit parameter for all reflections included in the refinement: 2.81
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No