Information card for entry 7119213

Structure parameters

• Formula: C10 H9 Cl N2 O4 S
• Calculated formula: C10 H9 Cl N2 O4 S
• SMILES: c1cc2c(cc1)C(=O)N(C(=O)NCCCl)S2(=O)=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: 11.8316 ± 0.0016 Å
• b: 14.0713 ± 0.0019 Å
• c: 7.0351 ± 0.001 Å
• α: 90°
• β: 96.718 ± 0.002°
• γ: 90°
• Cell volume: 1163.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No