Information card for entry 4022932

Structure parameters

• Common name: (rac)-1
• Formula: C16 H12 F3 N3 O2
• Calculated formula: C16 H12 F3 N3 O2
• SMILES: COC(C(=O)n1nnc2ccccc12)(c1ccccc1)C(F)(F)F
• Title of publication: 1-Benzotriazol-1-yl-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-ones: Mosher-Bt Reagents
• Authors of publication: Alan R. Katritzky; Prabhu P. Mohapatra; Dmytro Fedoseyenko; Matthew Duncton; Peter J. Steel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4268 - 4271
• a: 13.9441 ± 0.0005 Å
• b: 7.5494 ± 0.0003 Å
• c: 14.9398 ± 0.0005 Å
• α: 90°
• β: 105.557 ± 0.002°
• γ: 90°
• Cell volume: 1515.09 ± 0.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No