Information card for entry 4026914

Structure parameters

• Formula: C13 H10 F3 N3 O2
• Calculated formula: C13 H10 F3 N3 O2
• SMILES: n1nc(nc(c1C(=O)OCC)C(F)(F)F)c1ccccc1
• Title of publication: Diverse Trifluoromethyl Heterocycles from a Single Precursor
• Authors of publication: Mark A. Honey; Raffaele Pasceri; William Lewis; Christopher J. Moody
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1396 - 1405
• a: 16.2577 ± 0.0012 Å
• b: 10.796 ± 0.0009 Å
• c: 7.2438 ± 0.0006 Å
• α: 90°
• β: 93.455 ± 0.008°
• γ: 90°
• Cell volume: 1269.11 ± 0.18 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No