Information card for entry 1564313

Structure parameters

• Formula: C21 H19 N O3 S
• Calculated formula: C21 H19 N O3 S
• SMILES: S(=O)(=O)(C1=C(c2ccc(C#N)cc2)C(=O)C(C1)(C)C)c1ccc(C)cc1
• Title of publication: Solvent-controlled photocatalytic divergent cyclization of alkynyl aldehydes: access to cyclopentenones and dihydropyranols
• Authors of publication: Zhu, Haiqian; Zheng, Hanliang; Zhang, Junhua; Feng, Jian; Kong, Lichun; Zhang, Fang; Xue, Xiao-Song; Zhu, Gangguo
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 5.8167 ± 0.0002 Å
• b: 17.2043 ± 0.0006 Å
• c: 19.0214 ± 0.0008 Å
• α: 90°
• β: 91.831 ± 0.002°
• γ: 90°
• Cell volume: 1902.54 ± 0.12 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No