Information card for entry 4038335

Structure parameters

• Formula: C23 H19 N O3 S
• Calculated formula: C23 H19 N O3 S
• SMILES: S1c2c(C3N(C=CC=C3)C(=C1C(=O)c1ccc(cc1)C)C(=O)OC)cccc2
• Title of publication: Application of Pyridinium 1,4-Zwitterionic Thiolates: Synthesis of Benzopyridothiazepines and Benzothiophenes.
• Authors of publication: Cheng, Bin; Li, Yuntong; Wang, Taimin; Zhang, Xinping; Li, Hui; He, YiXuan; Li, Yun; Zhai, Hongbin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.9495 ± 0.0013 Å
• b: 10.4491 ± 0.001 Å
• c: 17.3052 ± 0.0017 Å
• α: 90°
• β: 94.99 ± 0.011°
• γ: 90°
• Cell volume: 1972.4 ± 0.4 ų
• Cell temperature: 286 ± 4 K
• Ambient diffraction temperature: 286 ± 4 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: 0.1104
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No