Information card for entry 2223906

Structure parameters

• Chemical name: 6-Chloro-2-methyl-4-phenyl-3-[1-phenyl-5-(2-thienyl)-4,5-dihydro-1<i>H</i>- pyrazol-3-yl]quinoline
• Formula: C29 H22 Cl N3 S
• Calculated formula: C29 H22 Cl N3 S
• SMILES: Clc1ccc2nc(c(c(c2c1)c1ccccc1)C1=NN(C(C1)c1sccc1)c1ccccc1)C
• Title of publication: 6-Chloro-2-methyl-4-phenyl-3-[1-phenyl-5-(2-thienyl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]quinoline
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Sarveswari, S.; Vijayakumar, V.; Prasath, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2707 - o2708
• a: 14.0395 ± 0.0004 Å
• b: 9.4199 ± 0.0003 Å
• c: 19.302 ± 0.0006 Å
• α: 90°
• β: 114.696 ± 0.002°
• γ: 90°
• Cell volume: 2319.23 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes