Information card for entry 4035728

Structure parameters

• Formula: C29 H29 Br N2 O7
• Calculated formula: C29 H29 Br N2 O7
• SMILES: Brc1cc2[C@@H]3N4[C@@]([C@H]([C@@H]3COc2cc1)C(=O)OCC)([C@H]1[C@@H]([C@@H]4c2ccccc2)C(=O)N(C1=O)CC)C(=O)OC.Brc1cc2[C@H]3N4[C@]([C@@H]([C@H]3COc2cc1)C(=O)OCC)([C@@H]1[C@H]([C@H]4c2ccccc2)C(=O)N(C1=O)CC)C(=O)OC
• Title of publication: One-Pot Double [3 + 2] Cycloadditions for Diastereoselective Synthesis of Pyrrolidine-Based Polycyclic Systems.
• Authors of publication: Zhang, Xiaofeng; Qiu, Weiqi; Ma, Xiaoming; Evans, Jason; Kaur, Manpreet; Jasinski, Jerry P.; Zhang, Wei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13536 - 13542
• a: 14.6471 ± 0.0003 Å
• b: 9.827 ± 0.0002 Å
• c: 19.3981 ± 0.0003 Å
• α: 90°
• β: 104.564 ± 0.002°
• γ: 90°
• Cell volume: 2702.39 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No