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Information card for entry 4030771
Preview
Coordinates | 4030771.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H9 F3 N4 O2 |
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Calculated formula | C15 H9 F3 N4 O2 |
SMILES | FC(F)(F)c1cc(n2nncc2c2ccc(N(=O)=O)cc2)ccc1 |
Title of publication | Pd-catalyzed regioselective arylation on the C-5 position of N-aryl 1,2,3-triazoles. |
Authors of publication | Yamajala, K. Durga Bhaskar; Patil, Mahendra; Banerjee, Shaibal |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 6 |
Pages of publication | 3003 - 3011 |
a | 25.7647 ± 0.0019 Å |
b | 7.9823 ± 0.0005 Å |
c | 15.4643 ± 0.001 Å |
α | 90° |
β | 117.091 ± 0.004° |
γ | 90° |
Cell volume | 2831.5 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.069 |
Residual factor for significantly intense reflections | 0.0449 |
Weighted residual factors for significantly intense reflections | 0.1328 |
Weighted residual factors for all reflections included in the refinement | 0.152 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178486 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07. |
4030771.cif |
134834 | 2015-04-04 | cif/ Updating files of 4030771 Original log message: Adding full bibliography for 4030771.cif. |
4030771.cif |
133230 | 2015-03-06 | cif/ Adding structures of 4030771 via cif-deposit CGI script. |
4030771.cif |
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Users of the data should acknowledge the original authors of the
structural data.