Information card for entry 7119214

Structure parameters

• Formula: C14 H10 N2 O4 S
• Calculated formula: C14 H10 N2 O4 S
• SMILES: c1cccc2c1S(=O)(=O)N(C(=O)Nc1ccccc1)C2=O
• Title of publication: Carbodiimide insertion into sulfonimides: one-step route to azepine derivatives via a two-atom saccharin ring expansion.
• Authors of publication: Tan, Davin; Friščić, Tomislav
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 901 - 904
• a: 6.4988 ± 0.0006 Å
• b: 15.6631 ± 0.0014 Å
• c: 12.8234 ± 0.0014 Å
• α: 90°
• β: 100.67 ± 0.004°
• γ: 90°
• Cell volume: 1282.7 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0843
• 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