Information card for entry 4034662

Structure parameters

• Formula: C20 H17 Cl N2 O3 S
• Calculated formula: C20 Cl N2 O3 S
• SMILES: S([C@@]1(c2ccc(Cl)cc2)C(=O)N(c2c1cccc2)C(=O)OC(C)(C)C)C#N
• Title of publication: Organocatalyzed Asymmetric α-Thiocyanation of Oxindoles: Synthesis of Chiral Tertiary 3-Thiocyanatoxindoles.
• Authors of publication: Qiu, Jiashen; Wu, Di; Yuan, Lexia; Long, Pingliang; Yin, Hongquan; Chen, Fu-Xue
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 7917 - 7926
• a: 8.6581 ± 0.001 Å
• b: 9.964 ± 0.0012 Å
• c: 23.395 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2018.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0614
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No