Information card for entry 7155220

Structure parameters

• Formula: C22 H20 N2 O4 S2
• Calculated formula: C22 H20 N2 O4 S2
• SMILES: c1(ccccc1)C1=N[C@@](CS1)([C@]1(CSC(c2ccccc2)=N1)C(=O)OC)C(=O)OC
• Title of publication: Cu(i)-Catalyzed oxidative homo-coupling of thiazoline-4-carboxylates: synthesis of 4,4'-bithiazoline derivatives.
• Authors of publication: Fang, Xinxin; Zhang, Kaifan; Yao, Hequan; Huang, Yue
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 8030 - 8034
• a: 9.621 ± 0.003 Å
• b: 14.256 ± 0.005 Å
• c: 8.097 ± 0.003 Å
• α: 90°
• β: 111.224 ± 0.005°
• γ: 90°
• Cell volume: 1035.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No