Information card for entry 2224285

Structure parameters

• Chemical name: (<i>S</i>)-6-Chloro-4-cyclopropylethynyl-4-trifluoromethyl- 1<i>H</i>-3,1-benzoxazin-2(4<i>H</i>)-one
• Formula: C14 H9 Cl F3 N O2
• Calculated formula: C14 H9 Cl F3 N O2
• Title of publication: (<i>S</i>)-6-Chloro-4-cyclopropylethynyl-4-trifluoromethyl-1<i>H</i>-3,1-benzoxazin-2(4<i>H</i>)-one
• Authors of publication: Cuffini, Silvia; Howie, R. Alan; Tiekink, Edward R. T.; Wardell, James L.; Wardell, Solange M. S. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3170 - o3171
• a: 8.1403 ± 0.0004 Å
• b: 13.5859 ± 0.0011 Å
• c: 24.962 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2760.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes