Information card for entry 4035727

Structure parameters

• Formula: C27 H25 Br N2 O6
• Calculated formula: C27 H25 Br N2 O6
• SMILES: Brc1cc2[C@H]3N4[C@](C=C3COc2cc1)([C@@H]1[C@H]([C@H]4c2ccc(OC)cc2)C(=O)N(C1=O)CC)C(=O)OC.Brc1cc2[C@@H]3N4[C@@](C=C3COc2cc1)([C@H]1[C@@H]([C@@H]4c2ccc(OC)cc2)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: 6.148 ± 0.0003 Å
• b: 9.3553 ± 0.0007 Å
• c: 21.4639 ± 0.0014 Å
• α: 97.508 ± 0.006°
• β: 91.047 ± 0.005°
• γ: 93.474 ± 0.005°
• Cell volume: 1221.26 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No