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Information card for entry 7203388
Preview
| Coordinates | 7203388.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H10 F3 N O2 |
|---|---|
| Calculated formula | C12 H10 F3 N O2 |
| SMILES | FC(F)(F)c1ccc(cc1)/C=C/1OC(=O)N(C1)C |
| Title of publication | Carboxylative cyclization of propargylamines with supercritical carbon dioxide |
| Authors of publication | Kayaki, Yoshihito; Yamamoto, Masafumi; Suzuki, Tomoyuki; Ikariya, Takao |
| Journal of publication | Green Chemistry |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 1019 |
| a | 7.925 ± 0.005 Å |
| b | 10.643 ± 0.006 Å |
| c | 13.886 ± 0.008 Å |
| α | 90° |
| β | 99.478 ± 0.008° |
| γ | 90° |
| Cell volume | 1155.2 ± 1.2 Å3 |
| Cell temperature | 193.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections included in the refinement | 0.162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203388.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7203388.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7203388.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203388.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203388.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203388.cif |
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Users of the data should acknowledge the original authors of the
structural data.