Information card for entry 4133038

Structure parameters

• Formula: C21 H29 N O2
• Calculated formula: C21 H29 N O2
• SMILES: O=C1N(c2c(C(C)(C)C)cccc2)C(=O)[C@]2([C@@H]1C(CC)(C2)CC)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: 7.8914 ± 0.0001 Å
• b: 14.9048 ± 0.0003 Å
• c: 16.1601 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1900.75 ± 0.06 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: 0.0331
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No