Information card for entry 2240673

Structure parameters

• Chemical name: 3-Chloro-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline
• Formula: C17 H12 Cl N3
• Calculated formula: C17 H12 Cl N3
• SMILES: n1n(c(Cl)c2cc3ccccc3nc12)c1ccc(cc1)C
• Title of publication: The crystal structure of 3-chloro-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline
• Authors of publication: Sowmya, Haliwana B. V.; Suresha Kumara, Tholappanavara H.; Jasinski, Jerry P.; Millikan, Sean P.; Yathirajan, Hemmige S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 567 - 570
• a: 10.2194 ± 0.0004 Å
• b: 13.4661 ± 0.0005 Å
• c: 10.46 ± 0.0004 Å
• α: 90°
• β: 102.78 ± 0.004°
• γ: 90°
• Cell volume: 1403.8 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes