Information card for entry 2243060

Structure parameters

• Chemical name: 3-Trifluoromethyl-1<i>H</i>-pyrrolo[1,2-<i>c</i>]oxazol-1-one
• Formula: C7 H4 F3 N O2
• Calculated formula: C7 H4 F3 N O2
• SMILES: n12C(OC(=O)c1ccc2)C(F)(F)F
• Title of publication: The first crystal structure of the pyrrolo[1,2-<i>c</i>]oxazole ring system
• Authors of publication: Zreigh, Mohamed M.; Adams, Harry; Jackson, Richard F. W.; Robertson, Craig C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• Pages of publication: 1336 - 1338
• a: 8.2767 ± 0.0005 Å
• b: 8.5106 ± 0.0005 Å
• c: 10.55 ± 0.0007 Å
• α: 90°
• β: 99.443 ± 0.003°
• γ: 90°
• Cell volume: 733.07 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes