Information card for entry 7153770

Structure parameters

• Formula: C21 H17 Cl N4 O3 S
• Calculated formula: C21 H17 Cl N4 O3 S
• SMILES: S1c2c(=O)n(ncc2N(C(=O)c2c1nccc2)c1ccc(Cl)cc1)C1OCCCC1
• Title of publication: A transition metal-free tandem process to pyridazinopyrido[3,2-f][1,4]thiazepine-diones via Smiles rearrangement.
• Authors of publication: Niu, Xiaoyi; Yang, Bingchuan; Li, Yanqiu; Fang, Shuai; Huang, Zixiao; Xie, Caixia; Ma, Chen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 4102 - 4108
• a: 10.901 ± 0.003 Å
• b: 5.9316 ± 0.0018 Å
• c: 30.312 ± 0.009 Å
• α: 90°
• β: 91.762 ± 0.005°
• γ: 90°
• Cell volume: 1959.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.124
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No