Information card for entry 7158724

Structure parameters

• Formula: C22 H17 Cl2 N3 O2 S2
• Calculated formula: C22 H17 Cl2 N3 O2 S2
• SMILES: Clc1c([C@H]2[C@@]3(C(=O)N(N=C3C)c3ccccc3)C(=S)N[C@]32CCSC3=O)ccc(Cl)c1
• Title of publication: Catalytic asymmetric Michael/cyclization of 3 isothiocyanato thiobutyrolactone: an approach to the construction of a library of bispiro[pyrazolone-thiobutyrolactone] skeletons
• Authors of publication: Liu, Ren-Ming; Zhang, Min; Han, Xiao-Xue; Liu, Xiong-Li; Pan, Bo-Wen; Tian, You-Ping; Peng, Li-Jun; Yuan, Weicheng
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 9.0271 ± 0.0006 Å
• b: 10.9083 ± 0.0006 Å
• c: 11.1404 ± 0.0008 Å
• α: 90°
• β: 105.79 ± 0.007°
• γ: 90°
• Cell volume: 1055.6 ± 0.12 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No