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Information card for entry 4026050
Preview
| Coordinates | 4026050.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 F N2 O3 |
|---|---|
| Calculated formula | C16 H17 F N2 O3 |
| SMILES | C(=O)(C[C@H](C)c1ccc(cc1)F)O.c1cc(ccn1)C(=O)N |
| Title of publication | The Use of Co-crystals for the Determination of Absolute Stereochemistry: An Alternative to Salt Formation |
| Authors of publication | Kevin S. Eccles; Rebecca E. Deasy; László Fábián; Anita R. Maguire; Simon E. Lawrence |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 1159 - 1162 |
| a | 8.8898 ± 0.0004 Å |
| b | 12.061 ± 0.0005 Å |
| c | 15.2167 ± 0.0007 Å |
| α | 72.416 ± 0.002° |
| β | 81.661 ± 0.003° |
| γ | 75.268 ± 0.003° |
| Cell volume | 1500.05 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026050.cif |
| 178439 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60. |
4026050.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026050.cif |
| 37460 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4026050 via cif-deposit CGI script. |
4026050.cif |
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Users of the data should acknowledge the original authors of the
structural data.