Information card for entry 7154492

Structure parameters

• Formula: C15 H13 Br N2 O2
• Calculated formula: C15 H13 Br N2 O2
• SMILES: Brc1ccc([C@H]2Nc3c(C[C@@H]2N(=O)=O)cccc3)cc1
• Title of publication: Organocatalytic asymmetric intramolecular aza-Henry reaction: facile synthesis of trans-2,3-disubstituted tetrahydroquinolines.
• Authors of publication: Maity, Rajendra; Pan, Subhas Chandra
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6825 - 6831
• a: 5.947 ± 0.003 Å
• b: 7.118 ± 0.003 Å
• c: 32.87 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1391.4 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No