Information card for entry 7119621

Structure parameters

• Formula: C15 H12 F3 N O2
• Calculated formula: C15 H12 F3 N O2
• SMILES: FC(F)(F)C1=CC(=O)CC2N(c3c(cccc3C2)C)C1=O
• Title of publication: Engaging electronic effects for atropselective [5+2]-photocycloaddition of maleimides
• Authors of publication: Ramya Raghunathan; Elango Kumarasamy; Steffen Jockusch; Angel Ugrinov; J. Sivaguru
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 8305
• a: 8.7121 ± 0.0003 Å
• b: 11.7093 ± 0.0003 Å
• c: 14.2353 ± 0.0004 Å
• α: 76.9998 ± 0.0011°
• β: 72.3793 ± 0.0011°
• γ: 69.8941 ± 0.0006°
• Cell volume: 1287.79 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No