Information card for entry 1555546

Structure parameters

• Formula: C28 H25 N O2
• Calculated formula: C28 H25 N O2
• SMILES: O=C1N(CC(=C=CC(C)(C)C)c2ccc(c3ccccc3)cc2)C(=O)c2c1cccc2
• Title of publication: Rh-Catalyzed Stereospecific Synthesis of Allenes from Propargylic Benzoates and Arylboronic Acids.
• Authors of publication: Ruchti, Jonathan; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2174 - 2176
• a: 5.9977 ± 0.0001 Å
• b: 8.669 ± 0.0001 Å
• c: 42.0392 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2185.79 ± 0.06 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0317
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No