Information card for entry 2225753

Structure parameters

• Chemical name: 6-Chloro-3-phenethyl-2-thioxo-2,3-dihydroquinazolin-4(1<i>H</i>)-one
• Formula: C16 H13 Cl N2 O S
• Calculated formula: C16 H13 Cl N2 O S
• SMILES: Clc1ccc2NC(=S)N(C(=O)c2c1)CCc1ccccc1
• Title of publication: 6-Chloro-3-phenethyl-2-thioxo-2,3-dihydroquinazolin-4(1<i>H</i>)-one
• Authors of publication: Hashim, Norhafizah Mohd; Osman, Hasnah; Rahim, Afidah Abdul; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o950
• a: 9.7228 ± 0.0004 Å
• b: 11.8588 ± 0.0004 Å
• c: 14.4983 ± 0.0005 Å
• α: 69.709 ± 0.001°
• β: 74.395 ± 0.001°
• γ: 67.681 ± 0.001°
• Cell volume: 1432.19 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes