Information card for entry 2239340

Structure parameters

• Chemical name: <i>N</i>-Benzyl-2-chloroquinazolin-4-amine
• Formula: C15 H12 Cl N3
• Calculated formula: C15 H12 Cl N3
• SMILES: Clc1nc(NCc2ccccc2)c2c(n1)cccc2
• Title of publication: <i>N</i>-Benzyl-2-chloroquinazolin-4-amine
• Authors of publication: Mohamed, Tarek; Assoud, Abdeljalil; Rao, Praveen P. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o554
• a: 9.4018 ± 0.0001 Å
• b: 13.0108 ± 0.0001 Å
• c: 13.3035 ± 0.0001 Å
• α: 113.968 ± 0.001°
• β: 105.377 ± 0.001°
• γ: 100.213 ± 0.001°
• Cell volume: 1356.7 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes