Information card for entry 4037573

Structure parameters

• Formula: C38 H30 Br N2 O5.5 S
• Calculated formula: C38 H30 Br N2 O5.5 S
• SMILES: Brc1ccc(cc1)[C@@H]1c2c(N(S(=O)(=O)c3ccc(cc3)C)C(=O)[C@@]1(NC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1o2.Brc1ccc([C@@H]2[C@](NC(=O)c3ccccc3)(C(=O)N(S(=O)(=O)c3ccc(cc3)C)c3c4c(oc23)cccc4)Cc2ccccc2)cc1.O
• Title of publication: Enantioselective Synthesis of Benzofuran-Fused N-Heterocycles via Chiral Squaramide Catalyzed [4 + 2] Cyclization of Azadienes with Azlactones.
• Authors of publication: Li, Xiaoping; Yan, Juzhang; Qin, Jialiang; Lin, Shilin; Chen, Weiwen; Zhan, Ruoting; Huang, Huicai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 8035 - 8045
• a: 10.0433 ± 0.0001 Å
• b: 17.29 ± 0.0001 Å
• c: 20.8133 ± 0.0001 Å
• α: 109.894 ± 0.001°
• β: 97.03 ± 0.001°
• γ: 101.883 ± 0.001°
• Cell volume: 3252.13 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No