Information card for entry 7119210

Structure parameters

• Formula: C22 H29 N3 O3 S
• Calculated formula: C22 H29 N3 O3 S
• SMILES: Cc1ccc(cc1)C(=O)N(C(C)C)/C(=N\S(=O)(=O)c1ccc(cc1)C)NC(C)C
• 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: 10.0595 ± 0.001 Å
• b: 20.175 ± 0.002 Å
• c: 11.1108 ± 0.0011 Å
• α: 90°
• β: 107.837 ± 0.004°
• γ: 90°
• Cell volume: 2146.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No