Information card for entry 1546666

Structure parameters

• Chemical name: 3-(2-Chloropyridin-3-yl)quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione chloroform monosolvate
• Formula: C14 H9 Cl4 N3 O2
• Calculated formula: C14 H9 Cl4 N3 O2
• SMILES: Clc1ncccc1N1C(=O)Nc2c(cccc2)C1=O.ClC(Cl)Cl
• Title of publication: 3-(2-Chloropyridin-3-yl)quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione chloroform monosolvate
• Authors of publication: Riad, Noura M.; Zlotos, Darius P.; Holzgrabe, Ulrike
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: x170580
• a: 5.6382 ± 0.0011 Å
• b: 13.622 ± 0.003 Å
• c: 20.662 ± 0.004 Å
• α: 90°
• β: 92.289 ± 0.006°
• γ: 90°
• Cell volume: 1585.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes