Information card for entry 2229707

Structure parameters

• Chemical name: 2-Methyl-4-phenyl-3,4-dihydroquinazoline
• Formula: C15 H14 N2
• Calculated formula: C15 H14 N2
• SMILES: N1=C(N[C@@H](c2ccccc12)c1ccccc1)C
• Title of publication: 2-Methyl-4-phenyl-3,4-dihydroquinazoline
• Authors of publication: Valkonen, Arto; Kolehmainen, Erkki; Zakrzewska, Anna; Skotnicka, Agnieszka; Gawinecki, Ryszard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o923 - o924
• a: 9.56 ± 0.0004 Å
• b: 9.56 ± 0.0004 Å
• c: 11.2569 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 890.97 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes