Information card for entry 7126953

Structure parameters

• Formula: C26 H27 N3 O3 S
• Calculated formula: C26 H27 N3 O3 S
• SMILES: S(=O)(=O)(c1[nH]c2c(c1[C@@H](c1c(C)cccc1)/C=C/C(=O)n1nc(c(c1C)C)C)cccc2)C
• Title of publication: Nickel(II)-catalyzed asymmetric thio-Claisen rearrangement of α-diazo pyrazoleamides with thioindoles.
• Authors of publication: Yang, Wei; Lin, Xiaobin; Zhang, Yongyan; Cao, Weidi; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 69
• Pages of publication: 10002 - 10005
• a: 67.83 ± 0.1 Å
• b: 8.284 ± 0.008 Å
• c: 8.771 ± 0.013 Å
• α: 90°
• β: 90.65 ± 0.05°
• γ: 90°
• Cell volume: 4928 ± 11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No