Information card for entry 7129703

Structure parameters

• Formula: C18 H18 N2 O3
• Calculated formula: C18 H18 N2 O3
• SMILES: O=C(Nc1ccc(cc1)C(=O)O)C/C=C1\C=C(\C#N)CCCC1
• Title of publication: A vinylogous Norrish reaction as a strategy for light-mediated ring expansion.
• Authors of publication: Gorobets, Evgueni; Papatzimas, James W.; Dourado, Jorge; Yousefalizadeh, Goonay; Lee, JinGyu; Brownsey, Duncan K.; Stamplecoskie, Kevin; Davis, Rebecca; Derksen, Darren J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• a: 5.3474 ± 0.0003 Å
• b: 10.8303 ± 0.0007 Å
• c: 13.5741 ± 0.0008 Å
• α: 95.958 ± 0.005°
• β: 90.704 ± 0.004°
• γ: 98.055 ± 0.004°
• Cell volume: 773.88 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.1772
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.2454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No