Information card for entry 4036161

Structure parameters

• Formula: C39 H39 Br N2 O8 S
• Calculated formula: C39 H39 Br N2 O8 S
• SMILES: Brc1cc2N(Cc3ccccc3)C(=O)[C@@]([C@](C(=O)OCc3ccc(OC)cc3)(C(=O)Sc3ccc(OC)cc3)C)(NC(=O)OC(C)(C)C)c2cc1
• Title of publication: Catalytic Asymmetric Construction of Vicinal Tetrasubstituted Stereocenters by the Mannich Reaction of Linear α-Substituted Monothiomalonates with Isatin N-Boc Ketimines.
• Authors of publication: Liu, Teng; Liu, Weiwei; Li, Xiaonian; Peng, Fangzhi; Shao, Zhihui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 4950 - 4956
• a: 9.1085 ± 0.0012 Å
• b: 11.2556 ± 0.0014 Å
• c: 18.194 ± 0.002 Å
• α: 77.224 ± 0.002°
• β: 80.557 ± 0.002°
• γ: 87.831 ± 0.002°
• Cell volume: 1794.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No