Information card for entry 7159561

Structure parameters

• Formula: C25 H24 N2 O2 S
• Calculated formula: C25 H24 N2 O2 S
• SMILES: c1ccccc1C(CSc1ccccc1N(C=O)Cc1ccc(cc1)C#N)OCC
• Title of publication: Bifunctionalization of styrene through ring-opening-recombination strategy of phenylpropathiazole salt.
• Authors of publication: Fan, Yongbo; Xu, Shengting; Cai, Xinxin; Hou, Zhijing; Chen, Tianxiang; Fu, Guozhang; Zhu, Zhongzhi; Chen, Xiuwen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 37
• Pages of publication: 7593 - 7596
• a: 27.15 ± 0.05 Å
• b: 9.961 ± 0.016 Å
• c: 8.81 ± 0.015 Å
• α: 90°
• β: 90.85 ± 0.04°
• γ: 90°
• Cell volume: 2382 ± 7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1734
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No