Information card for entry 2229543

Structure parameters

• Chemical name: 6-Chloro-2-cyclopropyl-4-(trifluoromethyl)quinoline
• Formula: C13 H9 Cl F3 N
• Calculated formula: C13 H9 Cl F3 N
• SMILES: Clc1cc2c(cc(nc2cc1)C1CC1)C(F)(F)F
• Title of publication: 6-Chloro-2-cyclopropyl-4-(trifluoromethyl)quinoline
• Authors of publication: Devarajegowda, H. C.; Arunkashi, H. K.; Vepuri, Suresh Babu; Chidananda, N.; Prasad, V. D. Jagadeesh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o564
• a: 13.8482 ± 0.0019 Å
• b: 5.0534 ± 0.0008 Å
• c: 18.048 ± 0.003 Å
• α: 90°
• β: 107.503 ± 0.017°
• γ: 90°
• Cell volume: 1204.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1272
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.779
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes