Information card for entry 7051191

Structure parameters

• Formula: C18 H16 N2 O
• Calculated formula: C18 H16 N2 O
• SMILES: O=c1n(c(cc(n1)C)C)c1ccc(cc1)c1ccccc1
• Title of publication: Crystal Engineering of Neutral N-Aryl Pyrimidinones and their HCl, HNO3 Adducts With C-H...O Supramolecular Synthon. Implications Towards Non-Linear Optics
• Authors of publication: Bagieu Beucher, M.; George, S.; Masse, R.; Muthuraman, M.; Nangia, A.; Nicoud, Jean-Francois
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• a: 12.602 ± 0.002 Å
• b: 10.201 ± 0.003 Å
• c: 23.118 ± 0.006 Å
• α: 90°
• β: 94.37 ± 0.02°
• γ: 90°
• Cell volume: 2963.3 ± 1.1 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/a 1
• Hall space group symbol: -P 2yab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No