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Information card for entry 4106322
Preview
| Coordinates | 4106322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H17 F3 O4 |
|---|---|
| Calculated formula | C21 H17 F3 O4 |
| SMILES | O=C(OC)C1(C/C1=C(c1ccc(C(F)(F)F)cc1)\c1ccccc1)C(=O)OC |
| Title of publication | Synthesis of Alkylidenecyclopropanes by Palladium-Catalyzed Reaction of Propargyl-Substituted Malonate Esters with Aryl Halides by Anti-carbopalladation Pathway |
| Authors of publication | Daishi Fujino; Hideki Yorimitsu; Koichiro Oshima |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 9682 - 9685 |
| a | 12.674 ± 0.005 Å |
| b | 7.919 ± 0.002 Å |
| c | 18.528 ± 0.007 Å |
| α | 90° |
| β | 100.482 ± 0.015° |
| γ | 90° |
| Cell volume | 1828.5 ± 1.1 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0492 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106322.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. |
4106322.cif |
| 178809 | 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 4/10/63. |
4106322.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106322.cif |
| 53121 | 2012-04-17 | cif/ Adding structures of 4106322 via cif-deposit CGI script. |
4106322.cif |
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Users of the data should acknowledge the original authors of the
structural data.