Information card for entry 1554709

Structure parameters

• Formula: C21 H23 Br N2 O4 S
• Calculated formula: C21 H23 Br N2 O4 S
• SMILES: Brc1ccc(S(=O)(=O)N[C@@H]2[C@H](NC(=O)OC(C)(C)C)c3c(C=C2)cccc3)cc1
• Title of publication: Palladium/silver co-catalyzed syn-stereoselective asymmetric ring-opening reactions of azabenzonorbornadienes with amides
• Authors of publication: Shen, Guoli; Khan, Ruhima; Lv, Haiping; Yang, Yong; Zhang, Xia; Zhan, Yong; Zhou, Yongyun; Fan, Baomin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1423
• a: 9.4007 ± 0.0002 Å
• b: 10.8468 ± 0.0002 Å
• c: 21.7267 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2215.42 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No