Information card for entry 7120169

Structure parameters

• Formula: C24 H25 N3 Ni O4 S
• Calculated formula: C24 H25 N3 Ni O4 S
• SMILES: [Ni]12([n]3ccccc3c3[n]1cccc3)OC(=O)C(=C2N(S(=O)(=O)c1ccc(cc1)C)C)C(C)C
• Title of publication: Nickel-Catalyzed Hydrocarboxylation of Ynamides with CO2 and H2O: Observation of Unexpected Regioselectivity
• Authors of publication: Doi, Ryohei; Abdullah, Iman; Taniguchi, Takahisa; Saito, Nozomi; Sato, Yoshihiro
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 18.6357 ± 0.0006 Å
• b: 6.4232 ± 0.0002 Å
• c: 19.8474 ± 0.0007 Å
• α: 90°
• β: 110.723 ± 0.008°
• γ: 90°
• Cell volume: 2222.04 ± 0.17 ų
• Cell temperature: 133 K
• Ambient diffraction temperature: 133 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No