Information card for entry 2010599

Structure parameters

• Formula: C18 H6 F6 N2 O4
• Calculated formula: C18 H6 F6 N2 O4
• SMILES: O=c1oc(nc2c1cc(cc2)c1ccc2c(c1)c(=O)oc(n2)C(F)(F)F)C(F)(F)F
• Title of publication: A series of three bis[2-(methyl/trifluoromethyl)-4<i>H</i>-3,1-benzoxazin-4-one] compounds
• Authors of publication: Kovalevsky, A. Yu.; Ponomarev, I. I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 260 - 262
• a: 10.509 ± 0.002 Å
• b: 5.0144 ± 0.0007 Å
• c: 15.397 ± 0.003 Å
• α: 90°
• β: 95.35 ± 0.02°
• γ: 90°
• Cell volume: 807.8 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No