Information card for entry 4024686

Structure parameters

• Formula: C18 H14 Cl F3 N2 O2
• Calculated formula: C18 H13.75 Cl F3 N2 O2
• Title of publication: Discovery and Development of the Covalent Hydrates of Trifluoromethylated Pyrazoles as Riboflavin Synthase Inhibitors with Antibiotic Activity Against Mycobacterium tuberculosis
• Authors of publication: Yujie Zhao; Adelbert Bacher; Boris Illarionov; Markus Fischer; Gunda Georg; Qi-Zhuang Ye; Phillip E. Fanwick; Scott G. Franzblau; Baojie Wan; Mark Cushman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5297 - 5303
• a: 15.9749 ± 0.0002 Å
• b: 16.4925 ± 0.0003 Å
• c: 27.4117 ± 0.0006 Å
• α: 81.5285 ± 0.0007°
• β: 82.2566 ± 0.0007°
• γ: 89.0766 ± 0.0014°
• Cell volume: 7078.1 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No