Information card for entry 4101646

Structure parameters

• Formula: C44 H35 N Ni O P2
• Calculated formula: C44 H35 N Ni O P2
• SMILES: [Ni]12([P](c3c([P]1(c1ccccc1)c1ccccc1)cccc3)(c1ccccc1)c1ccccc1)c1c(C(=O)N2c2ccc(cc2)C)cccc1
• Title of publication: Enantioselective synthesis of 3,4-dihydroisoquinolin-1(2H)-ones by nickel-catalyzed denitrogenative annulation of 1,2,3-benzotriazin-4(3H)-ones with allenes.
• Authors of publication: Yamauchi, Motoshi; Morimoto, Masao; Miura, Tomoya; Murakami, Masahiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Journal issue: 1
• Pages of publication: 54 - 55
• a: 12.3776 ± 0.0003 Å
• b: 14.4722 ± 0.0004 Å
• c: 19.919 ± 0.0006 Å
• α: 90°
• β: 92.9745 ± 0.001°
• γ: 90°
• Cell volume: 3563.31 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0343
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No