Information card for entry 4133041

Structure parameters

• Formula: C21 H29 N O2
• Calculated formula: C21 H29 N O2
• SMILES: O=C1N(c2ccccc2C(C)(C)C)C(=O)C(=C)[C@H]1C(C(C)C)(C)C
• 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: 23.322 ± 0.0006 Å
• b: 7.9725 ± 0.0002 Å
• c: 10.6113 ± 0.0003 Å
• α: 90°
• β: 110.411 ± 0.001°
• γ: 90°
• Cell volume: 1849.13 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No