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Information card for entry 7056967
Preview
Coordinates | 7056967.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H21 Br N2 O5 |
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Calculated formula | C17 H21 Br N2 O5 |
SMILES | Brc1nc(N2CCOCC2)c(c2c1CC(C2)(C(=O)OC)C(=O)OC)C |
Title of publication | Synthesis of 2-aminopyridines via ruthenium-catalyzed [2+2+2] cycloaddition of 1,6- and 1,7-diynes with cyanamides: scope and limitations |
Authors of publication | Ye, Fei; Boukattaya, Fatma; Haddad, Mansour; Ratovelomanana-Vidal, Virginie; Michelet, Véronique |
Journal of publication | New Journal of Chemistry |
Year of publication | 2018 |
Journal volume | 42 |
Journal issue | 5 |
Pages of publication | 3222 |
a | 27.4912 ± 0.0007 Å |
b | 11.5671 ± 0.0003 Å |
c | 11.9907 ± 0.0003 Å |
α | 90° |
β | 110.344 ± 0.002° |
γ | 90° |
Cell volume | 3575.12 ± 0.16 Å3 |
Cell temperature | 200 ± 1 K |
Ambient diffraction temperature | 200 ± 1 K |
Number of distinct elements | 5 |
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 | 0.0308 |
Residual factor for significantly intense reflections | 0.0236 |
Weighted residual factors for significantly intense reflections | 0.0582 |
Weighted residual factors for all reflections included in the refinement | 0.0611 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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