Information card for entry 2242949

Structure parameters

• Chemical name: (<i>RS</i>)-7-Chloro-2-(2,5-dimethoxyphenyl)-2,3-dihydroquinazolin-4(1<i>H</i>)-one
• Formula: C16 H15 Cl N2 O3
• Calculated formula: C16 H15 Cl N2 O3
• SMILES: N1C(NC(=O)c2ccc(Cl)cc12)c1c(ccc(c1)OC)OC
• Title of publication: The crystal structure of (<i>RS</i>)-7-chloro-2-(2,5-dimethoxyphenyl)-2,3-dihydroquinazolin-4(1<i>H</i>)-one: two hydrogen bonds generate an elegant three-dimensional framework structure
• Authors of publication: Narasimhamurthy, Kereyagalahally H.; Chandra; Sagar, Belakavadi K.; Rangappa, Kanchugarakoppal S.; Yathirajan, Hemmige S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 843 - 847
• a: 15.314 ± 0.007 Å
• b: 15.314 ± 0.007 Å
• c: 25.736 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6036 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes