Information card for entry 7119207

Structure parameters

• Formula: C14 H19 N3 O3 S
• Calculated formula: C14 H19 N3 O3 S
• 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: 11.1911 ± 0.0009 Å
• b: 11.3303 ± 0.0009 Å
• c: 25.143 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3188.1 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0958
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No