Information card for entry 2222223

Structure parameters

• Chemical name: 2-(5,6-Dihydrobenzimidazolo[1,2-<i>c</i>]quinazolin-6-yl)aniline methanol solvate
• Formula: C21 H20 N4 O
• Calculated formula: C21 H20 N4 O
• SMILES: OC.n1c2ccccc2n2c1c1ccccc1NC2c1c(N)cccc1
• Title of publication: 2-(5,6-Dihydrobenzimidazolo[1,2-<i>c</i>]quinazolin-6-yl)aniline methanol solvate
• Authors of publication: Booysen, Irvin; Gerber, Thomas I. A.; Hosten, Eric; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1565
• a: 9.3703 ± 0.0002 Å
• b: 5.1728 ± 0.0001 Å
• c: 35.5169 ± 0.0009 Å
• α: 90°
• β: 91.3908 ± 0.0014°
• γ: 90°
• Cell volume: 1721.02 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes