Information card for entry 1551409

Structure parameters

• Formula: C16 H14 O2 S
• Calculated formula: C16 H14 O2 S
• SMILES: c1ccc(C#C/C=C\2CO[C@@]3([C@H]2CC(=O)C=C3)C)s1
• Title of publication: Hydroalkynylative cyclization of 1,6-enynes with terminal alkynes
• Authors of publication: Teng, Qi; Thirupathi, Nuligonda; Tung, Chen-Ho; Xu, Zhenghu
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 6.8959 ± 0.0003 Å
• b: 10.2141 ± 0.0004 Å
• c: 19.1396 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1348.11 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No