Information card for entry 7150558

Structure parameters

• Formula: C17 H17 N O S
• Calculated formula: C17 H17 N O S
• SMILES: N1C(=O)CSC(c2c1ccc(c2)C)c1ccc(cc1)C
• Title of publication: An efficient and chemoselective synthesis of benzo[e][1,4]thiazepin-2(1H,3H,5H)-ones via a microwave-assisted multi-component reaction in water
• Authors of publication: Tu, Shu-Jiang; Cao, Xu-Dong; Hao, Wen-Juan; Zhang, Xiao-Hong; Yan, Shu; Wu, Shan-Shan; Han, Zheng-Guo; Shi, Feng
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 557 - 563
• a: 14.422 ± 0.0012 Å
• b: 25.714 ± 0.003 Å
• c: 7.9543 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2949.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No