Information card for entry 4037927

Structure parameters

• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: O1C(OCc2ccccc2)(C(=O)Nc2c1cccc2)C
• Title of publication: Sn-Catalyzed Criegee-Type Rearrangement of Peroxyoxindoles Enabled by Catalytic Dual Activation of Esters and Peroxides.
• Authors of publication: Chaudhari, Moreshwar Bhagwan; Jayan, Krishna; Gnanaprakasam, Boopathy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 5.449 ± 0.005 Å
• b: 13.428 ± 0.012 Å
• c: 18.08 ± 0.017 Å
• α: 89.11 ± 0.02°
• β: 89.82 ± 0.03°
• γ: 89.99 ± 0.03°
• Cell volume: 1323 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2965
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No