Information card for entry 7119212

Structure parameters

• Formula: C15 H20 N2 O5 S
• Calculated formula: C15 H20 N2 O5 S
• SMILES: c1cccc2c1C(=O)N(C(=O)NC1CCCCC1)S2(=O)=O.CO
• 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: 6.7492 ± 0.0007 Å
• b: 7.2139 ± 0.0007 Å
• c: 31.441 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1530.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No