Information card for entry 7128547

Structure parameters

• Formula: C17 H26 N2 O4 S
• Calculated formula: C17 H26 N2 O4 S
• SMILES: S=C1N=C(NC(C)(C)C)[C@H](C1(C(=O)OC)C(=O)OC)C1CCCC1
• Title of publication: Catalytic asymmetric multicomponent reactions of isocyanide, isothiocyanate and alkylidene malonates.
• Authors of publication: Xiong, Qian; Luo, Qiliang; Zhang, Tinghui; Dong, Shunxi; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 59
• Pages of publication: 7288 - 7291
• a: 9.73 ± 0.0002 Å
• b: 11.7702 ± 0.0003 Å
• c: 16.4807 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1887.44 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0256
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No