Information card for entry 2235212

Structure parameters

• Chemical name: 2-Chloroquinazolin-4(3<i>H</i>)-one
• Formula: C8 H5 Cl N2 O
• Calculated formula: C8 H5 Cl N2 O
• SMILES: Clc1nc2ccccc2c(=O)[nH]1
• Title of publication: 2-Chloroquinazolin-4(3<i>H</i>)-one
• Authors of publication: Cao, Dong-Lei; Yan, Fan-Yong; Wang, Meng; Li, Chu-Ying; Chen, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1958
• a: 22.4315 ± 0.0016 Å
• b: 3.7666 ± 0.0006 Å
• c: 18.064 ± 0.0013 Å
• α: 90°
• β: 104.682 ± 0.007°
• γ: 90°
• Cell volume: 1476.4 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes