Information card for entry 7119211

Structure parameters

• Formula: C28 H37 N3 O3 S
• Calculated formula: C28 H37 N3 O3 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)/N=C(/NC1CCCCC1)N(C1CCCCC1)C(=O)c1ccc(C)cc1
• 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: 12.037 ± 0.0003 Å
• b: 35.2714 ± 0.001 Å
• c: 12.5698 ± 0.0003 Å
• α: 90°
• β: 96.978 ± 0.001°
• γ: 90°
• Cell volume: 5297.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No