Information card for entry 2237259

Structure parameters

• Chemical name: Methyl 4-(4-chlorophenyl)-8-iodo-2-methyl-6-oxo-1,6-dihydro-4<i>H</i>- pyrimido[2,1-<i>b</i>]quinazoline-3-carboxylate
• Formula: C20 H15 Cl I N3 O3
• Calculated formula: C20 H15 Cl I N3 O3
• SMILES: Ic1ccc2nc3NC(=C(C(=O)OC)C(n3c(=O)c2c1)c1ccc(Cl)cc1)C
• Title of publication: Methyl 4-(4-chlorophenyl)-8-iodo-2-methyl-6-oxo-1,6-dihydro-4<i>H</i>-pyrimido[2,1-<i>b</i>]quinazoline-3-carboxylate
• Authors of publication: Nayak, Susanta K.; Venugopala, K. N.; Odhav, Bharti
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o123 - o124
• a: 7.3443 ± 0.0015 Å
• b: 10.847 ± 0.002 Å
• c: 12.475 ± 0.003 Å
• α: 106.66 ± 0.03°
• β: 103.53 ± 0.02°
• γ: 92.79 ± 0.03°
• Cell volume: 918.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0317
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes