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Information card for entry 1502270
Preview
| Coordinates | 1502270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 F3 O4 |
|---|---|
| Calculated formula | C19 H17 F3 O4 |
| SMILES | FC(F)(F)/C=C(OC(=O)c1ccc(OC)c(OC)c1)\c1ccc(cc1)C |
| Title of publication | Ruthenium-catalyzed regio- and stereoselective addition of carboxylic acids to aryl and trifluoromethyl group substituted unsymmetrical internal alkynes. |
| Authors of publication | Kawatsura, Motoi; Namioka, Junya; Kajita, Koji; Yamamoto, Mitsuaki; Tsuji, Hiroaki; Itoh, Toshiyuki |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 3285 - 3287 |
| a | 7.646 ± 0.003 Å |
| b | 8.643 ± 0.003 Å |
| c | 14.822 ± 0.003 Å |
| α | 78.542 ± 0.011° |
| β | 86.513 ± 0.015° |
| γ | 63.789 ± 0.008° |
| Cell volume | 860.9 ± 0.5 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502270.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502270.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502270.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502270.cif |
| 35573 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502270 via cif-deposit CGI script. |
1502270.cif |
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Users of the data should acknowledge the original authors of the
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