Information card for entry 2012704

Structure parameters

• Chemical name: 5-(4-Bromophenyl)-2-phenyl-1,5,6,10b-tetrahydropyrazolo[1,5-c]quinazoline
• Formula: C22 H18 Br N3
• Calculated formula: C22 H18 Br N3
• SMILES: C1C(c2ccccc2)=NN2[C@H](c3ccc(Br)cc3)Nc3ccccc3[C@@H]12.C1C(c2ccccc2)=NN2[C@@H](c3ccc(Br)cc3)Nc3ccccc3[C@H]12
• 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: 8.511 ± 0.0002 Å
• b: 10.7015 ± 0.0003 Å
• c: 11.0357 ± 0.0003 Å
• α: 110.036 ± 0.002°
• β: 92.1613 ± 0.0015°
• γ: 110.328 ± 0.001°
• Cell volume: 871.37 ± 0.04 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes