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Information card for entry 1504919
Preview
| Coordinates | 1504919.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H20 F3 N O2 |
|---|---|
| Calculated formula | C22 H20 F3 N O2 |
| SMILES | FC(F)(F)[C@@](OC)(c1cccc2ccccc12)C(=O)N[C@H](C)c1ccccc1 |
| Title of publication | (1-Naphthyl)(trifluoromethyl) O-carboxy anhydride as a chiral derivatizing agent: eclipsed conformation enforced by hydrogen bonding. |
| Authors of publication | Thillaye du Boullay, Olivier; Alba, Aurélie; Oukhatar, Fatima; Martin-Vaca, Blanca; Bourissou, Didier |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 20 |
| Pages of publication | 4669 - 4672 |
| a | 12.333 ± 0.003 Å |
| b | 16.695 ± 0.004 Å |
| c | 18.865 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3884.3 ± 1.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1438 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0541 |
| Weighted residual factors for all reflections included in the refinement | 0.0706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.732 |
| Diffraction radiation wavelength | 0.71073 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. |
1504919.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504919.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. |
1504919.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504919.cif |
| 42462 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504919 via cif-deposit CGI script. |
1504919.cif |
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Users of the data should acknowledge the original authors of the
structural data.