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Information card for entry 1512178
Preview
Coordinates | 1512178.cif |
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Original paper (by DOI) | HTML |
Formula | C25 H27 N7 O2 |
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Calculated formula | C25 H27 N7 O2 |
SMILES | Oc1c2N(c3nc(N(c4nc(N(c5nc(N(c1ccc2)C)ccc5)C)ccc4)C)ccc3)C.O |
Title of publication | Cu(OTf)2-Catalyzed Selective Arene C-H Bond Hydroxylation and Nitration with KNO2 as an Ambident O- and N-Nucleophile via a Cu(II)-Cu(III)-Cu(I) Mechanism. |
Authors of publication | Zhang, Hu; Zhao, Liang; Wang, De-Xian; Wang, Mei-Xiang |
Journal of publication | Organic letters |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 15 |
Pages of publication | 3836 - 3839 |
a | 24.129 ± 0.009 Å |
b | 11.202 ± 0.004 Å |
c | 19.595 ± 0.007 Å |
α | 90° |
β | 119.366 ± 0.005° |
γ | 90° |
Cell volume | 4616 ± 3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0877 |
Residual factor for significantly intense reflections | 0.0789 |
Weighted residual factors for significantly intense reflections | 0.1595 |
Weighted residual factors for all reflections included in the refinement | 0.164 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.239 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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