Information card for entry 4033482

Structure parameters

• Formula: C44 H41 Br N4 O6
• Calculated formula: C44 H41 Br N4 O6
• SMILES: Brc1ccc([C@H]2[C@@]3(N([C@H](c4ccccc4)[C@@H]2C(=O)n2nccc2)[C@@H]([C@H]2C(=O)N(C(=O)[C@@H]32)c2ccccc2)/C=C/c2ccccc2)C(=O)OCC)cc1.OCC
• Title of publication: (R)-DM-SEGPHOS-Ag(I)-Catalyzed Enantioselective Synthesis of Pyrrolidines and Pyrrolizidines via (1,3)- and Double (1,3)-Dipolar Cycloaddition Reactions.
• Authors of publication: Ray, Sumit K.; Biswas, Rayhan G.; Suneja, Arun; Sadhu, Milon M.; Singh, Vinod K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2293 - 2308
• a: 10.9679 ± 0.0002 Å
• b: 17.732 ± 0.0003 Å
• c: 20.2762 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3943.37 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 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: 0.0588
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No