Information card for entry 2010597

Structure parameters

• Formula: C19 H14 N2 O4
• Calculated formula: C19 H14 N2 O4
• SMILES: n1c(oc(=O)c2cc(ccc12)Cc1cc2c(=O)oc(nc2cc1)C)C
• 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: 7.162 ± 0.002 Å
• b: 8.2217 ± 0.0015 Å
• c: 13.807 ± 0.004 Å
• α: 98.1 ± 0.02°
• β: 99.4 ± 0.02°
• γ: 102.51 ± 0.02°
• Cell volume: 769.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections: 0.905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No