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Information card for entry 4037487
Preview
Coordinates | 4037487.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H15 N O5 S |
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Calculated formula | C16 H15 N O5 S |
SMILES | S(=O)(=O)(c1ccc(cc1)C)Nc1cccc(C(=O)OC)c1C=O |
Title of publication | Iridium-Catalyzed ortho-C(sp<sup>2</sup>)-H Amidation of Benzaldehydes with Organic Azides. |
Authors of publication | Mu, Delong; Wang, Xinmou; Chen, Gong; He, Gang |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 8 |
Pages of publication | 4497 - 4503 |
a | 8.78 ± 0.0009 Å |
b | 8.8815 ± 0.0007 Å |
c | 11.5174 ± 0.0008 Å |
α | 77.869 ± 0.006° |
β | 87.177 ± 0.007° |
γ | 64.169 ± 0.009° |
Cell volume | 789.42 ± 0.13 Å3 |
Cell temperature | 297.4 ± 0.3 K |
Ambient diffraction temperature | 297.4 ± 0.3 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 | 0.0561 |
Residual factor for significantly intense reflections | 0.0432 |
Weighted residual factors for significantly intense reflections | 0.1067 |
Weighted residual factors for all reflections included in the refinement | 0.1169 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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