Information card for entry 7119622

Structure parameters

• Formula: C14 H12 Br N O2
• Calculated formula: C14 H12 Br N O2
• SMILES: BrC1=CC(=O)N2c3c(cccc3C)CC2CC1=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: 18.1984 ± 0.0005 Å
• b: 7.3629 ± 0.0002 Å
• c: 19.2858 ± 0.0005 Å
• α: 90°
• β: 108.487 ± 0.001°
• γ: 90°
• Cell volume: 2450.81 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.96 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No