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Information card for entry 4023478
Preview
| Coordinates | 4023478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H18 F9 N O3 |
|---|---|
| Calculated formula | C14 H18 F9 N O3 |
| SMILES | N1([C@@H](CCC1)[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)(C)C |
| Title of publication | Asymmetric Synthesis of (αR)-Polyfluoroalkylated Prolinols Based on the Perfluoroalkyl-Induced Highly Stereoselective Reduction of Perfluoroalkyl N-Boc-pyrrolidyl Ketones |
| Authors of publication | Kazumasa Funabiki; Akitsugu Shibata; Hiroki Iwata; Keisuke Hatano; Yasuhiro Kubota; Kenichi Komura; Masahiro Ebihara; Masaki Matsui |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 4694 - 4697 |
| a | 8.811 ± 0.005 Å |
| b | 12.403 ± 0.007 Å |
| c | 16.004 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1749 ± 1.7 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.1052 |
| Residual factor for significantly intense reflections | 0.0965 |
| Weighted residual factors for significantly intense reflections | 0.156 |
| Weighted residual factors for all reflections included in the refinement | 0.1586 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.378 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| 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. |
4023478.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4023478.cif |
| 178413 | 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 4/02/34. |
4023478.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023478.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023478.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023478.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023478.cif |
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Users of the data should acknowledge the original authors of the
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