Information card for entry 4037768

Structure parameters

• Formula: C14 H12 N2 O4
• Calculated formula: C14 H12 N2 O4
• SMILES: O(C(=O)c1nnc(c2ccccc2)cc1C(=O)OC)C
• Title of publication: Switchable Ring-Contractive Extrusion Reactions of 2,5-Dihydro-1,4,5-thiadiazepine S-Oxides: Entries to Pyridazines or Pyrazoles.
• Authors of publication: Cheng, Bin; Li, Yuntong; Li, Hui; Zhang, Xinping; Wang, Taimin; Li, Yun; Zhai, Hongbin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 15.261 ± 0.004 Å
• b: 7.494 ± 0.002 Å
• c: 11.699 ± 0.003 Å
• α: 90°
• β: 108.2 ± 0.004°
• γ: 90°
• Cell volume: 1271 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.0497
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No