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Information card for entry 4106973
Preview
| Coordinates | 4106973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | Methyl 5-amino-3-methyl-6-(trifluoromethylsulfonyloxy)picolinate |
|---|---|
| Formula | C9 H9 F3 N2 O5 S |
| Calculated formula | C9 H9 F3 N2 O5 S |
| SMILES | S(=O)(=O)(Oc1nc(c(C)cc1N)C(=O)OC)C(F)(F)F |
| Title of publication | Total Synthesis of (±)-Streptonigrin: De Novo Construction of a Pentasubstituted Pyridine using Ring-Closing Metathesis |
| Authors of publication | Donohoe, Timothy J.; Jones, Christopher R.; Barbosa, Luiz C. A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Journal issue | 41 |
| Pages of publication | 16418 - 16421 |
| a | 9.4956 ± 0.0003 Å |
| b | 12.5285 ± 0.0005 Å |
| c | 21.3048 ± 0.0007 Å |
| α | 90° |
| β | 95.4317 ± 0.0018° |
| γ | 90° |
| Cell volume | 2523.16 ± 0.15 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| 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 | 0.0755 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for all reflections | 0.1199 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9341 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210874 (current) | 2018-09-12 | cif/4/ Adding the _chemical_name_systematic data item in entries 4106972-4106973, 4121884. |
4106973.cif |
| 210873 | 2018-09-12 | cif/4/ Updating bibliography in entries 4106972-4106973, 4121884. Marking entry 4121884 as a duplicate of entry 4106973. |
4106973.cif |
| 201982 | 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. |
4106973.cif |
| 178815 | 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 4/10/69. |
4106973.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106973.cif |
| 54503 | 2012-04-27 | cif/ Adding structures of 4106973 via cif-deposit CGI script. |
4106973.cif |
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Users of the data should acknowledge the original authors of the
structural data.