Information card for entry 7052497

Structure parameters

• Formula: C13 H14 N2 O
• Calculated formula: C13 H14 N2 O
• SMILES: O=c1n(c(cc(n1)C)C)c1cc(ccc1)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: 7.1729 ± 0.0005 Å
• b: 14.506 ± 0.002 Å
• c: 11.384 ± 0.001 Å
• α: 90°
• β: 106.972 ± 0.006°
• γ: 90°
• Cell volume: 1132.9 ± 0.2 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections: 2.008
• Goodness-of-fit parameter for all reflections included in the refinement: 2
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No