Information card for entry 7119206

Structure parameters

• Formula: C20 H27 N3 O3 S
• Calculated formula: C20 H27 N3 O3 S
• SMILES: c1ccc2c(c1)C(=O)N(C(=NS2(=O)=O)NC1CCCCC1)C1CCCCC1
• 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: 12.474 ± 0.006 Å
• b: 11.835 ± 0.005 Å
• c: 26.509 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3914 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No