Information card for entry 2230656

Structure parameters

• Chemical name: 4-(5,6-Dihydrobenzimidazo[1,2-<i>c</i>]quinazolin-6-yl)benzene-1,3-diol dimethyl sulfoxide monosolvate
• Formula: C22 H21 N3 O3 S
• Calculated formula: C22 H21 N3 O3 S
• SMILES: Oc1ccc(c(c1)O)C1Nc2ccccc2c2n1c1ccccc1n2.CS(=O)C
• Title of publication: 4-(5,6-Dihydrobenzimidazo[1,2-<i>c</i>]quinazolin-6-yl)benzene-1,3-diol dimethyl sulfoxide monosolvate
• Authors of publication: Eltayeb, Naser Eltaher; Teoh, Siang Guan; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1721 - o1722
• a: 9.931 ± 0.0018 Å
• b: 16.342 ± 0.003 Å
• c: 23.516 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3816.5 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes