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Information card for entry 7150929
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| Coordinates | 7150929.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Methyl 4-(thien-2-yl)-6-trifluormethyl-salicylate |
|---|---|
| Chemical name | Methyl 4-(thien-2-yl)-6-trifluormethyl-salicylate |
| Formula | C13 H9 F3 O3 S |
| Calculated formula | C13 H9 F3 O3 S |
| SMILES | c1(c(cc(cc1C(F)(F)F)c1cccs1)O)C(=O)OC |
| Title of publication | One-pot synthesis of 6-(thien-2-yl)- and 6-(fur-2-yl)salicylates based on regioselective [3 + 3] cyclocondensations of 1,3-bis(trimethylsilyloxy)-1,3-butadienes |
| Authors of publication | Hussain, Ibrar; Riahi, Abdolmajid; Yawer, Mirza Arfan; Villinger, Alexander; Fischer, Christine; Görls, Helmar; Langer, Peter |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 19 |
| Pages of publication | 3542 - 3551 |
| a | 13.84 ± 0.003 Å |
| b | 4.931 ± 0.001 Å |
| c | 35.86 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2447.3 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.063 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180295 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/09. |
7150929.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150929.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150929.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150929.cif |
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