Information card for entry 7110102

Structure parameters

• Formula: C16 H15 N O4
• Calculated formula: C16 H15 N O4
• SMILES: C1(=O)C=CC2(C(=C1)OC)N(C(=O)CC12C=CC(=O)C=C1)C
• Title of publication: Hypervalent iodine-mediated oxidative cyclisation of p-hydroxy acetanilides to 1,2-dispirodienones
• Authors of publication: Laurent Chabaud; Tatiana Hromjakova; Matt Rambla; Pascal Retailleau; Catherine Guillou
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11542
• a: 8.869 ± 0.0001 Å
• b: 15.2039 ± 0.0002 Å
• c: 21.8583 ± 0.0015 Å
• α: 90°
• β: 93.444 ± 0.007°
• γ: 90°
• Cell volume: 2942.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No