Information card for entry 4037352

Structure parameters

• Formula: C29 H23 Br2 N O9
• Calculated formula: C29 H23 Br2 N O9
• SMILES: c1(ccc(c(c1)[C@H]1[C@@H]2C(=O)Oc3ccc(cc3[C@@H]2C(C(=O)OC)(C(=O)OC)N1)Br)OC(=O)c1ccc(cc1)OC)Br
• Title of publication: Enantioselective Synthesis of Polysubstituted Benzopyrano[3,4-c]pyrrolidine Frameworks via [3 + 2] Cycloaddition of Azomethine Ylides and Coumarin Derivatives.
• Authors of publication: Chang, Geng-Hua; Wang, Chein-Yi; Madhusudhan Reddy, G.; Tsai, Yi-Ling; Lin, Wenwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 20
• Pages of publication: 10071 - 10080
• a: 8.6468 ± 0.0004 Å
• b: 28.2242 ± 0.0013 Å
• c: 11.8307 ± 0.0005 Å
• α: 90°
• β: 91.701 ± 0.003°
• γ: 90°
• Cell volume: 2886 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No