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Information card for entry 7217901
Preview
| Coordinates | 7217901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H23 F3 O4 |
|---|---|
| Calculated formula | C27 H23 F3 O4 |
| SMILES | FC(F)(F)c1c(c2c(cc1c1ccc(cc1)C)CC(C2)(C(=O)OC)C(=O)OC)c1ccccc1 |
| Title of publication | Iron-catalyzed [2 + 2 + 2] cycloaddition of trifluoromethyl group substituted unsymmetrical internal alkynes |
| Authors of publication | Minakawa, Maki; Ishikawa, Tomoki; Namioka, Junya; Hirooka, Souichirou; Zhou, Biao; Kawatsura, Motoi |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 78 |
| Pages of publication | 41353 |
| a | 9.904 ± 0.004 Å |
| b | 10.633 ± 0.004 Å |
| c | 13.243 ± 0.005 Å |
| α | 100.613 ± 0.0015° |
| β | 103.125 ± 0.006° |
| γ | 117.338 ± 0.005° |
| Cell volume | 1137.4 ± 0.8 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 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 | 0.052 |
| Weighted residual factors for all reflections included in the refinement | 0.1539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217901.cif |
| 180510 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/79. |
7217901.cif |
| 123156 | 2014-09-06 | cif/ Adding structures of 7217901 via cif-deposit CGI script. |
7217901.cif |
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Users of the data should acknowledge the original authors of the
structural data.