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Information card for entry 1503626
Preview
| Coordinates | 1503626.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H16 F3 N O3 |
|---|---|
| Calculated formula | C10 H16 F3 N O3 |
| SMILES | FC(F)(F)C(O)(O)C[C@@H](C(=O)N1CCCC1)C |
| Title of publication | A Peptide-embedded trifluoromethyl ketone catalyst for enantioselective epoxidation. |
| Authors of publication | Romney, David K.; Miller, Scott J. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 4 |
| Pages of publication | 1138 - 1141 |
| a | 9.28387 ± 0.00017 Å |
| b | 10.7517 ± 0.00019 Å |
| c | 11.9589 ± 0.0008 Å |
| α | 90° |
| β | 94.002 ± 0.007° |
| γ | 90° |
| Cell volume | 1190.8 ± 0.09 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 significantly intense reflections | 0.0228 |
| Weighted residual factors for all reflections included in the refinement | 0.0539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
1503626.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1503626.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503626.cif |
| 37977 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503626 via cif-deposit CGI script. |
1503626.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.