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Information card for entry 4101646
Preview
Coordinates | 4101646.cif |
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Original paper (by DOI) | HTML |
Formula | C44 H35 N Ni O P2 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/4101646.html
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