Information card for entry 4105749

Structure parameters

• Formula: C24 H29 N O
• Calculated formula: C24 H29 N O
• SMILES: N1([C@H](c2ccccc2)CC(=C(C1=O)C)C(C)(C)C)[C@H](c1ccccc1)C.N1([C@@H](c2ccccc2)CC(=C(C1=O)C)C(C)(C)C)[C@@H](c1ccccc1)C
• Title of publication: Dehydrogenative [4 + 2] Cycloaddition of Formamides with Alkynes through Double C-H Activation
• Authors of publication: Yoshiaki Nakao; Eiji Morita; Hiroaki Idei; Tamejiro Hiyama
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3264 - 3267
• a: 11.0019 ± 0.0007 Å
• b: 17.2179 ± 0.0011 Å
• c: 10.9544 ± 0.0007 Å
• α: 90°
• β: 91.746 ± 0.001°
• γ: 90°
• Cell volume: 2074.1 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No