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Information card for entry 4107182
Preview
Coordinates | 4107182.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C17 H12 F N O2 S |
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Calculated formula | C17 H12 F N O2 S |
SMILES | S(=O)(=O)(c1ccc(F)cc1)c1cccc(c2ncccc2)c1 |
Title of publication | Ruthenium-Catalyzed Meta Sulfonation of 2-Phenylpyridines |
Authors of publication | Ourida Saidi; Jameel Marafie; Araminta E. W. Ledger; Po Man Liu; Mary F. Mahon; Gabriele Kociok-Köhn; Michael K. Whittlesey; Christopher G. Frost |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 19298 - 19301 |
a | 11.6399 ± 0.0004 Å |
b | 6.7536 ± 0.0002 Å |
c | 17.8463 ± 0.0007 Å |
α | 90° |
β | 92.162 ± 0.002° |
γ | 90° |
Cell volume | 1401.92 ± 0.08 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for all reflections | 0.0582 |
Residual factor for significantly intense reflections | 0.0403 |
Weighted residual factors for significantly intense reflections | 0.0928 |
Weighted residual factors for all reflections included in the refinement | 0.1012 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4107182.cif |
178817 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/71. |
4107182.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4107182.cif |
54833 | 2012-04-29 | cif/ Adding structures of 4107182 via cif-deposit CGI script. |
4107182.cif |
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Users of the data should acknowledge the original authors of the
structural data.