Information card for entry 4129983

Structure parameters

• Formula: C27 H25 N O4
• Calculated formula: C27 H25 N O4
• SMILES: O(C/C(=C(C)\C(=C(C)C)c1ccccc1)c1ccccc1)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Selective Double Carbomagnesiation of Internal Alkynes Catalyzed by Iron-N-Heterocyclic Carbene Complexes: A Convenient Method to Highly Substituted 1,3-Dienyl Magnesium Reagents.
• Authors of publication: Liu, Yuesheng; Wang, Lijun; Deng, Liang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 1
• Pages of publication: 112 - 115
• a: 25.893 ± 0.005 Å
• b: 12.995 ± 0.003 Å
• c: 6.5547 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2205.5 ± 0.8 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No