Information card for entry 4037769

Structure parameters

• Formula: C11 H16 N2 O4
• Calculated formula: C11 H16 N2 O4
• SMILES: n1[nH]c(c(C(=O)OC)c1C(=O)OC)C(C)(C)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: 13.8348 ± 0.0008 Å
• b: 14.2875 ± 0.0008 Å
• c: 15.0081 ± 0.001 Å
• α: 75.879 ± 0.006°
• β: 87.44 ± 0.005°
• γ: 65.866 ± 0.006°
• Cell volume: 2620.4 ± 0.3 ų
• Cell temperature: 293.65 ± 0.1 K
• Ambient diffraction temperature: 293.65 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1475
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.2496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No