Information card for entry 7130444

Structure parameters

• Formula: C20 H19 N O3 S
• Calculated formula: C20 H19 N O3 S
• SMILES: S(c1ccc([C@]2([C@](OC(=O)C2)(C#N)c2ccc(OC)cc2)C)cc1)C
• Title of publication: An NHC-Catalyzed [3+2] Cyclization of β-Disubstituted Enals with Benzoyl Cyanides
• Authors of publication: Liu, Wangsheng; Zhang, Linrui; Liao, Xiaoyun; Chen, Jiean; Huang, Yong
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.3004 ± 0.0006 Å
• b: 7.2388 ± 0.0007 Å
• c: 16.6311 ± 0.0014 Å
• α: 90°
• β: 99.485 ± 0.008°
• γ: 90°
• Cell volume: 866.87 ± 0.13 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No