Information card for entry 4122637

Structure parameters

• Formula: C27 H30 N2 O
• Calculated formula: C27 H30 N2 O
• SMILES: O=C(Nc1c2ncccc2ccc1)Cc1c(/C=C/C2CCCCCCC2)cccc1
• Title of publication: Palladium-catalyzed aryl C-h olefination with unactivated, aliphatic alkenes.
• Authors of publication: Deb, Arghya; Bag, Sukdev; Kancherla, Rajesh; Maiti, Debabrata
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 39
• Pages of publication: 13602 - 13605
• a: 18.728 ± 0.007 Å
• b: 11.899 ± 0.005 Å
• c: 9.571 ± 0.004 Å
• α: 90°
• β: 90.329 ± 0.005°
• γ: 90°
• Cell volume: 2132.8 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.165
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.3157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.721
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No