Information card for entry 2016650

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-5-(4-nitrophenyl)-4,7- dihydropyrazolo[1,5-<i>a</i>]pyrimidine-3,6-dicarbaldehyde
• Formula: C20 H13 Cl N4 O4
• Calculated formula: C20 H13 Cl N4 O4
• SMILES: Clc1ccc(c2nn3c(NC(=C(C3)C=O)c3ccc(N(=O)=O)cc3)c2C=O)cc1
• Title of publication: 2-(4-Chlorophenyl)-5-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-<i>a</i>]pyrimidine-3,6-dicarbaldehyde: a chain of rings built from N—H···O and C—H···O hydrogen bonds
• Authors of publication: Trilleras, Jorge; Quiroga, Jairo; Low, John N.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o341 - o343
• a: 23.943 ± 0.005 Å
• b: 13.445 ± 0.002 Å
• c: 12.336 ± 0.005 Å
• α: 90°
• β: 118.594 ± 0.01°
• γ: 90°
• Cell volume: 3486.8 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1387
• 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