Information card for entry 1534128

Structure parameters

• Formula: C18 H19 N O5
• Calculated formula: C18 H19 N O5
• SMILES: O=C1N(/C(=C/C(=O)OC)/C(=C\C(=O)OC)C1(C)C)c1ccccc1
• Title of publication: A bio-inspired synthesis of oxindoles by catalytic aerobic dual C‒H functionalization of phenols
• Authors of publication: Huang, Zheng; Askari, Mohammad S.; Esguerra, Kenneth Virgel N.; Dai, Tian-Yang; Kwon, Ohhyeon; Ottenwaelder, Xavier; Lumb, Jean-Philip
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 358
• a: 11.1595 ± 0.0011 Å
• b: 6.7253 ± 0.0007 Å
• c: 11.4275 ± 0.0012 Å
• α: 90°
• β: 103.413 ± 0.001°
• γ: 90°
• Cell volume: 834.25 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No