Information card for entry 2012705

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-5-phenyl-1,5,6,10b-tetrahydropyrazolo[1,5-c]quinazoline
• Formula: C22 H18 Cl N3
• Calculated formula: C22 H18 Cl N3
• SMILES: C1C(c2ccc(Cl)cc2)=NN2[C@H](c3ccccc3)Nc3ccccc3[C@@H]12.C1C(c2ccc(Cl)cc2)=NN2[C@@H](c3ccccc3)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: 21.2115 ± 0.0003 Å
• b: 11.1385 ± 0.0002 Å
• c: 17.5948 ± 0.0004 Å
• α: 90°
• β: 122.427 ± 0.001°
• γ: 90°
• Cell volume: 3508.84 ± 0.12 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• 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: 0.059
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes