Information card for entry 4130435

Structure parameters

• Formula: C34 H34 Br2 N2 O3
• Calculated formula: C34 H34 Br2 N2 O3
• SMILES: Brc1ccc(cc1)[C@H]1N(O[C@@H]([C@@H]2[C@H](N(O[C@H]2C)Cc2ccccc2)c2ccc(Br)cc2)[C@@H]1CO)Cc1ccccc1
• Title of publication: Controlling Asymmetric Remote and Cascade 1,3-Dipolar Cycloaddition Reactions by Organocatalysis.
• Authors of publication: Poulsen, Pernille H.; Vergura, Stefania; Monleón, Alicia; Jørgensen, Danny Kaare Bech; Jørgensen, Karl Anker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 20
• Pages of publication: 6412 - 6415
• a: 17.3093 ± 0.0004 Å
• b: 6.24868 ± 0.00015 Å
• c: 29.0192 ± 0.0008 Å
• α: 90°
• β: 102.724 ± 0.003°
• γ: 90°
• Cell volume: 3061.65 ± 0.14 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No