Information card for entry 7204407

Structure parameters

• Common name: 2-(5'-bromo-2'-hydroxyphenyl)-1,2,3,4-tetrahydroquinazoline
• Chemical name: 2-[(2'-amino-benzylimino)-methyl]-4-bromo-phenol
• Formula: C14 H13 Br N2 O
• Calculated formula: C14 H13 Br N2 O
• SMILES: Brc1cc(/C=N/Cc2ccccc2N)c(O)cc1
• 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: 24.9478 ± 0.0009 Å
• b: 6.0316 ± 0.0002 Å
• c: 8.3285 ± 0.0003 Å
• α: 90°
• β: 98.391 ± 0.001°
• γ: 90°
• Cell volume: 1239.82 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0513
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No