Information card for entry 2014656

Structure parameters

• Chemical name: 2-[4-chloro-2-fluoro-5-(prop-2-ynyloxy)phenyl]-4-(trifluoromethyl)piperidine- 2,6-dione
• Formula: C15 H10 Cl F4 N O3
• Calculated formula: C15 H10 Cl F4 N O3
• SMILES: C#CCOc1cc(c(cc1Cl)F)N1C(=O)CC(CC1=O)C(F)(F)F
• Title of publication: Three trifluoromethyl-substituted protoporphyrinogen IX oxidase inhibitors
• Authors of publication: Li, Bin; Lan, Yu-Ming; Hsu, Chi-Tung; Liu, Zhen-Long; Song, Hai-Bin; Wu, Chao; Yang, Hua-Zheng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o122 - o126
• a: 22.887 ± 0.009 Å
• b: 7.25 ± 0.003 Å
• c: 9.497 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1575.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No