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Information card for entry 4029360
Preview
Coordinates | 4029360.cif |
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Original paper (by DOI) | HTML |
Formula | C26 H25 Cl N2 O Ru |
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Calculated formula | C26 H25 Cl N2 O Ru |
SMILES | [Ru]123456(Cl)([n]7c8c(cccc8N1C(=O)c1ccccc1)ccc7)[cH]1[c]3([cH]6[cH]2[c]4([cH]51)C(C)C)C |
Title of publication | Ruthenium-Catalyzed Synthesis of Isoquinolones with 8-Aminoquinoline as a Bidentate Directing Group in C-H Functionalization. |
Authors of publication | Allu, Srinivasarao; Swamy, K. C. Kumara |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 9 |
Pages of publication | 3963 - 3972 |
a | 7.8508 ± 0.0002 Å |
b | 15.8682 ± 0.0004 Å |
c | 18.2984 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2279.58 ± 0.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0351 |
Residual factor for significantly intense reflections | 0.034 |
Weighted residual factors for significantly intense reflections | 0.0905 |
Weighted residual factors for all reflections included in the refinement | 0.0915 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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