Information card for entry 7159177

Structure parameters

• Formula: C23 H20 N2 O3 S
• Calculated formula: C23 H20 N2 O3 S
• SMILES: S(=O)(=O)(N(/C(=C\c1ccccc1)Oc1ccccc1C#N)C)c1ccc(cc1)C
• Title of publication: Regio- and stereospecific <i>cis</i>-hydrophenoxylation of ynamides with acidic phenols.
• Authors of publication: Wang, Ting; Wan, Yuyan; Xu, Mingyao; Wang, Yi; Hong, Xu-Jia; Gao, Hui; Zhou, Zhi; Yi, Wei; Zeng, Zhongyi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 15
• Pages of publication: 3073 - 3078
• a: 9.7863 ± 0.0009 Å
• b: 10.1591 ± 0.0009 Å
• c: 12.62 ± 0.0008 Å
• α: 83.082 ± 0.006°
• β: 68.299 ± 0.007°
• γ: 63.337 ± 0.009°
• Cell volume: 1040.23 ± 0.18 ų
• Cell temperature: 249.97 ± 0.1 K
• Ambient diffraction temperature: 249.97 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No