Information card for entry 7115730

Structure parameters

• Formula: C11 H13 N O3
• Calculated formula: C11 H13 N O3
• SMILES: O1N(C(=O)C)C(O)CCc2c1cccc2
• Title of publication: Rhodium(III)-catalyzed C-H activation/[4+3] annulation of N-phenoxyacetamides and alpha,beta-unsaturated aldehydes: an efficient route to 1,2-oxazepines at room temperature
• Authors of publication: Pingping Duan; Xia Lan; Ying Chen; Shao-Song Qian; Jie Jack Li; Liang Lu; Yanbo Lu; Bo Chen,; Mei Hong; Jing Zhao
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12135
• a: 13.1081 ± 0.0009 Å
• b: 9.6334 ± 0.0003 Å
• c: 8.0059 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1010.95 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No