Information card for entry 4029878

Structure parameters

• Formula: C18 H12 Cl N3 O4 S
• Calculated formula: C18 H12 Cl N3 O4 S
• SMILES: Clc1ccc(N2C(=O)c3c(Sc4c2ccc(N(=O)=O)c4)nccc3)cc1.O
• Title of publication: Transition Metal-Free One-Pot Synthesis of Fused 1,4-Thiazepin-5(4H)-ones and Theoretical Study of the S-N Type Smiles Rearrangement Process.
• Authors of publication: Yang, Bingchuan; Tan, Xiaochen; Guo, Ruiying; Chen, Shunwei; Zhang, Zeyuan; Chu, Xianglong; Xie, Caixia; Zhang, Dongju; Ma, Chen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 8040 - 8048
• a: 8.784 ± 0.003 Å
• b: 16.217 ± 0.005 Å
• c: 14.313 ± 0.004 Å
• α: 90°
• β: 123.483 ± 0.014°
• γ: 90°
• Cell volume: 1700.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No