Information card for entry 2214434

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-2-(diisobutylamino)-4-oxo-5-phenyl-4,5-dihydro- 3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• Formula: C27 H28 Cl N5 O
• Calculated formula: C27 H28 Cl N5 O
• SMILES: N#Cc1cn(c2c1nc(N(CC(C)C)CC(C)C)n(c2=O)c1ccc(cc1)Cl)c1ccccc1
• Title of publication: 3-(4-Chlorophenyl)-2-(diisobutylamino)-4-oxo-5-phenyl-4,5-dihydro-3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carbonitrile
• Authors of publication: Ping He; Ai-Huan Zheng; Chang-Quan Cai; Chuan-Lin Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3185 - o3185
• a: 8.7272 ± 0.0006 Å
• b: 12.7635 ± 0.0009 Å
• c: 13.3411 ± 0.0009 Å
• α: 103.821 ± 0.001°
• β: 107.828 ± 0.001°
• γ: 106.684 ± 0.001°
• Cell volume: 1265.14 ± 0.15 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: 0.0853
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes