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Information card for entry 1547070
Preview
Coordinates | 1547070.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H14 N2 O3 S |
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Calculated formula | C21 H14 N2 O3 S |
SMILES | s1c(C(=O)Oc2cccc3cccc(NC(=O)c4ncccc4)c23)ccc1 |
Title of publication | Co(II)-Catalyzed Regioselective Cross-Dehydrogenative Coupling of Aryl C-H Bonds with Carboxylic Acids. |
Authors of publication | Lan, Jianyong; Xie, Haisheng; Lu, Xiaoxia; Deng, Yuanfu; Jiang, Huanfeng; Zeng, Wei |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 16 |
Pages of publication | 4279 - 4282 |
a | 8.6027 ± 0.0008 Å |
b | 14.6659 ± 0.0009 Å |
c | 14.8286 ± 0.0009 Å |
α | 82.014 ± 0.005° |
β | 77.654 ± 0.006° |
γ | 76.926 ± 0.006° |
Cell volume | 1772.1 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0939 |
Residual factor for significantly intense reflections | 0.0856 |
Weighted residual factors for significantly intense reflections | 0.2585 |
Weighted residual factors for all reflections included in the refinement | 0.2724 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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