Information card for entry 7119620

Structure parameters

• Formula: C15 H12 F3 N O2
• Calculated formula: C15 H12 F3 N O2
• SMILES: O=C1N2c3c(cccc3CC2CC(=O)C(=C1)C(F)(F)F)C
• 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: 9.6309 ± 0.0003 Å
• b: 7.8723 ± 0.0002 Å
• c: 17.274 ± 0.0005 Å
• α: 90°
• β: 96.92 ± 0.0012°
• γ: 90°
• Cell volume: 1300.13 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0508
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No