Information card for entry 7119618

Structure parameters

• Formula: C14 H12 Br N O2
• Calculated formula: C14 H12 Br N O2
• SMILES: BrC1=CC(=O)C[C@@H]2N(c3c(cccc3C)C2)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: 8.5431 ± 0.0008 Å
• b: 9.8089 ± 0.0008 Å
• c: 14.6636 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1228.79 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No