Information card for entry 2012706

Structure parameters

• Chemical name: 5-(4-Bromophenyl)-2-(4-chlorophenyl)-1,5,6,10b-tetrahydropyrazolo[1,5-c] quinazoline
• Formula: C22 H17 Br Cl N3
• Calculated formula: C22 H17 Br Cl N3
• SMILES: Clc1ccc(cc1)C1=NN2[C@H](C1)c1ccccc1N[C@H]2c1ccc(cc1)Br.Clc1ccc(cc1)C1=NN2[C@@H](C1)c1ccccc1N[C@@H]2c1ccc(cc1)Br
• Title of publication: The molecular and supramolecular structures of four 1,5,6,10b-tetrahydropyrazolo[1,5-<i>c</i>]quinazolines
• Authors of publication: Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Torres, Harlen; Insuasty, Braulio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o305 - o310
• a: 5.556 ± 0.0001 Å
• b: 12.2526 ± 0.0002 Å
• c: 14.0827 ± 0.0003 Å
• α: 77.923 ± 0.0009°
• β: 83.006 ± 0.0008°
• γ: 87.814 ± 0.001°
• Cell volume: 930.41 ± 0.03 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.042
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes