Information card for entry 4133035

Structure parameters

• Formula: C15 H17 N O2
• Calculated formula: C15 H17 N O2
• SMILES: O=C1N(C(=O)C(=C1)C)c1c(C(C)(C)C)cccc1
• Title of publication: Realizing the Photoene Reaction with Alkenes under Visible Light Irradiation and Bypassing the Favored [2 + 2]-Photocycloaddition.
• Authors of publication: Ahuja, Sapna; Raghunathan, Ramya; Kumarasamy, Elango; Jockusch, Steffen; Sivaguru, Jayaraman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 41
• Pages of publication: 13185 - 13189
• a: 10.827 ± 0.0003 Å
• b: 11.5685 ± 0.0003 Å
• c: 21.0508 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2636.66 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No