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Information card for entry 4024566
Preview
| Coordinates | 4024566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 1-[(3aS,4S,6aR)-2,2-Dimethyl-5-(trifluoroacetyl)tetrahydro-3aH- [1,3]dioxolo[4,5-c]pyrrol-4-yl]cyclopropanecarboxylic Acid |
|---|---|
| Formula | C13 H16 F3 N O5 |
| Calculated formula | C13 H16 F3 N O5 |
| SMILES | N1([C@H]([C@@H]2OC(O[C@@H]2C1)(C)C)C1(CC1)C(=O)O)C(=O)C(F)(F)F |
| Title of publication | Synthesis of α-Cyclopropyl-β-homoprolines |
| Authors of publication | Franca M. Cordero; Maria Salvati; Carolina Vurchio; Armin de Meijere; Alberto Brandi |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 4225 - 4231 |
| a | 7.034 ± 0.001 Å |
| b | 25.673 ± 0.001 Å |
| c | 8.066 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1456.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0643 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.893 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4024566.cif |
| 178424 | 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 4/02/45. |
4024566.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024566.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024566.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. |
4024566.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024566.cif |
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