Information card for entry 2235622

Structure parameters

• Chemical name: Ethyl 3-(4-chlorophenyl)-2-(dipentylamino)-4-oxo-5-phenyl-4,5-dihydro- 3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carboxylate
• Formula: C31 H37 Cl N4 O3
• Calculated formula: C31 H37 Cl N4 O3
• SMILES: CCCCCN(c1nc2c(cn(c2c(=O)n1c1ccc(cc1)Cl)c1ccccc1)C(=O)OCC)CCCCC
• Title of publication: Ethyl 3-(4-chlorophenyl)-2-(dipentylamino)-4-oxo-5-phenyl-4,5-dihydro-3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carboxylate
• Authors of publication: He, Ping; Wan, Qin-Qin; Liao, Quan-Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o1990 - o1991
• a: 9.661 ± 0.003 Å
• b: 12.422 ± 0.004 Å
• c: 14.007 ± 0.004 Å
• α: 72.11 ± 0.005°
• β: 82.697 ± 0.006°
• γ: 70.184 ± 0.005°
• Cell volume: 1504.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes