Information card for entry 4035389

Structure parameters

• Formula: C29 H26 Br N3 O5 S
• Calculated formula: C29 H26 Br N3 O5 S
• SMILES: Brc1c([C@@H]2N(S(=O)(=O)c3ccc(cc3)C)c3ccccc3[C@H](C=C)C32C(=O)N(C(=O)N(C3=O)C)C)cccc1
• Title of publication: Diastereoselective and Enantioselective Synthesis of Barbiturate-Fused Spirotetrahydroquinolines via Chiral Palladium(0)/Ligand Complex Catalyzed [4 + 2] Cycloaddition of Vinyl Benzoxazinanones with Barbiturate-Based Olefins.
• Authors of publication: Zhao, Hong-Wu; Feng, Ning-Ning; Guo, Jia-Ming; Du, Juan; Ding, Wan-Qiu; Wang, Li-Ru; Song, Xiu-Qing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9291 - 9299
• a: 11.643 ± 0.002 Å
• b: 14.76 ± 0.003 Å
• c: 15.957 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2742.2 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No