Information card for entry 7204409

Structure parameters

• Common name: 2-(2'-nitrophenyl)-1,2,3,4-tetrahydroquinazoline
• Chemical name: 2-(2'-nitrophenyl)-1,2,3,4-tetrahydroquinazoline
• Formula: C14 H13 N3 O2
• Calculated formula: C14 H13 N3 O2
• SMILES: O=N(=O)c1c(cccc1)C1Nc2ccccc2CN1
• Title of publication: Direct, efficient, solvent-free synthesis of 2-aryl-1,2,3,4-tetrahydroquinazolines
• Authors of publication: Correa, Waldo H.; Papadopoulos, Stavroula; Radnidge, Peta; Roberts, Brett A.; Scott, Janet L.
• Journal of publication: Green Chemistry
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 245
• a: 12.1392 ± 0.0002 Å
• b: 7.7897 ± 0.0002 Å
• c: 13.5753 ± 0.0003 Å
• α: 90°
• β: 111.14 ± 0.008°
• γ: 90°
• Cell volume: 1197.3 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No