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Information card for entry 1504920
Preview
| Coordinates | 1504920.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H18 F3 N O2 |
|---|---|
| Calculated formula | C21 H18 F3 N O2 |
| SMILES | N(C(=O)[C@](O)(C(F)(F)F)c1c2ccccc2ccc1)[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 | 8.5521 ± 0.0011 Å |
| b | 11.1926 ± 0.0015 Å |
| c | 9.6514 ± 0.0013 Å |
| α | 90° |
| β | 90.428 ± 0.002° |
| γ | 90° |
| Cell volume | 923.8 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0346 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
1504920.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. |
1504920.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. |
1504920.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504920.cif |
| 42463 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504920 via cif-deposit CGI script. |
1504920.cif |
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Users of the data should acknowledge the original authors of the
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