Information card for entry 7109618

Structure parameters

• Formula: C13 H17 N O2
• Calculated formula: C13 H17 N O2
• SMILES: c1ccccc1N1CC(C(C1=O)(C)C)(C)O
• Title of publication: Formal [4+1] annulation of alpha,alpha-dialkyl beta-oxo amides and dimethylsulfoxonium methylide: a synthetic route to beta-hydroxy-gamma-lactams
• Authors of publication: Dingyuan Zhang; Qian Zhang; Ning Zhang; Rui Zhang; Yongjiu Liang; Dewen Dong
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7358
• a: 22.59 ± 0.005 Å
• b: 6.6126 ± 0.0016 Å
• c: 19.413 ± 0.005 Å
• α: 90°
• β: 122.398 ± 0.003°
• γ: 90°
• Cell volume: 2448.5 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No