Information card for entry 7108361

Structure parameters

• Formula: C15 H11 Br N2 O3
• Calculated formula: C15 H11 Br N2 O3
• SMILES: Brc1c([C@]2(Nc3ccccc3C2=O)CN(=O)=O)cccc1
• Title of publication: Enantioselective aza-Henry reactions of cyclic alpha-carbonyl ketimines under bifunctional catalysis
• Authors of publication: Alejandro Parra; Ricardo Alfaro; Leyre Marzo; Alberto Moreno-Carrasco; Jose Luis Garcia Ruano; Jose Aleman
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9759
• a: 7.5775 ± 0.0007 Å
• b: 11.0791 ± 0.0011 Å
• c: 16.7543 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1406.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0634
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No