Information card for entry 1554415

Structure parameters

• Formula: C30 H29 N3 O4 S
• Calculated formula: C30 H29 N3 O4 S
• SMILES: S1C(=NC(=O)[C@]1(C)[C@@]1(NC(=O)OC(C)(C)C)C(=O)N(c2ccccc12)Cc1ccccc1)c1ccccc1
• Title of publication: Organocatalytic enantioselective Mannich-type addition of 5H-thiazol-4-ones to isatin-derived imines: access to 3-substituted 3-amino-2-oxindoles featured by vicinal sulfur-containing tetrasubstituted stereocenters
• Authors of publication: Huang, Qiuhong; Cheng, Yuyu; Yuan, Huijun; Chang, Xiaoyong; Li, Pengfei; Li, Wenjun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 22
• Pages of publication: 3226
• a: 8.6306 ± 0.0004 Å
• b: 10.9636 ± 0.0006 Å
• c: 14.5139 ± 0.0007 Å
• α: 90°
• β: 90.644 ± 0.002°
• γ: 90°
• Cell volume: 1373.25 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No