Information card for entry 4133331

Structure parameters

• Formula: C27 H23 N O
• Calculated formula: C27 H23 N O
• SMILES: C1(=O)C2(c3ccccc3N1C)CC(=C\c1ccccc1)/C(=C/c1ccccc1)/C2
• Title of publication: Nickel-Catalyzed Reductive [2+2] Cycloaddition of Alkynes.
• Authors of publication: Cañellas, Santiago; Montgomery, John; Pericàs, Miquel À
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 50
• Pages of publication: 17349 - 17355
• a: 5.9715 ± 0.0004 Å
• b: 34.571 ± 0.002 Å
• c: 9.5588 ± 0.0007 Å
• α: 90°
• β: 100.25 ± 0.007°
• γ: 90°
• Cell volume: 1941.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0946
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No