Information card for entry 4032283

Structure parameters

• Formula: C19 H16 N2 O4 S
• Calculated formula: C19 H16 N2 O4 S
• SMILES: S1[C@H](c2ccc(OC)cc2)[C@H]([C@@H](O)c2c1nc1c(cccc1)c2)N(=O)=O
• Title of publication: Catalyst-Controlled Switch in Diastereoselectivities: Enantioselective Construction of Functionalized 3,4-Dihydro-2H-thiopyrano[2,3-b]quinolines with Three Contiguous Stereocenters.
• Authors of publication: Ping, Xin-Ni; Wei, Pei-Shun; Zhu, Xiao-Qian; Xie, Jian-Wu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 2205 - 2210
• a: 10.112 ± 0.005 Å
• b: 10.996 ± 0.006 Å
• c: 15.378 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1709.9 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.103
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No