Information card for entry 4507428

Structure parameters

• Formula: C20 H13 Cl N2 O3 S
• Calculated formula: C20 H13 Cl N2 O3 S
• SMILES: S1c2c(cc(N(=O)=O)cc2)C(=O)N(c2c1c(Cl)ccc2)Cc1ccccc1
• Title of publication: One Pot Regioselective Synthesis of a Small Library of Dibenzo[b,f][1,4]thiazepin-11(10H)-ones via Smiles Rearrangement.
• Authors of publication: Zhao, Yongmei; Dai, Qiaoling; Chen, Zhi; Zhang, Qihui; Bai, Yongcheng; Ma, Chen
• Journal of publication: ACS combinatorial science
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 130 - 134
• a: 7.942 ± 0.005 Å
• b: 9.763 ± 0.007 Å
• c: 12.245 ± 0.009 Å
• α: 93.077 ± 0.011°
• β: 95.394 ± 0.011°
• γ: 108.561 ± 0.012°
• Cell volume: 892.6 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No