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Information card for entry 1502219
Preview
| Coordinates | 1502219.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H32 Cl F O4 |
|---|---|
| Calculated formula | C30 H32 Cl F O4 |
| SMILES | O=C(O[C@H](c1ccccc1)[C@](C(=O)O[C@@H]1[C@H](CC[C@@H](C1)C)C(C)C)(Cl)F)c1ccc2ccccc2c1 |
| Title of publication | Enantioselective gem-chlorofluorination of active methylene compounds using a chiral spiro oxazoline ligand. |
| Authors of publication | Shibatomi, Kazutaka; Narayama, Akira; Soga, Yoshinori; Muto, Tsubasa; Iwasa, Seiji |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 2944 - 2947 |
| a | 10.3798 ± 0.0009 Å |
| b | 14.597 ± 0.0014 Å |
| c | 18.4891 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2801.4 ± 0.5 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293.15 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 | 0.0785 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.147 |
| Weighted residual factors for all reflections included in the refinement | 0.1569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.158 |
| Diffraction radiation wavelength | 0.71069 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. |
1502219.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. |
1502219.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502219.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502219.cif |
| 35528 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502219, 1502220 via cif-deposit CGI script. |
1502219.cif |
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Users of the data should acknowledge the original authors of the
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