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Information card for entry 4024478
Preview
| Coordinates | 4024478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H25 F3 N2 O4 |
|---|---|
| Calculated formula | C15 H25 F3 N2 O4 |
| SMILES | N([C@H](C(=O)OC(C)(C)C)C(C)C)C(=O)[C@H](CNC(=O)C)C(F)(F)F |
| Title of publication | New Fluorinated Peptidomimetics through Tandem Aza-Michael Addition to α-Trifluoromethyl Acrylamide Acceptors: Synthesis and Conformational Study in Solid State and Solution |
| Authors of publication | Santos Fustero; Gema Chiva; Julio Piera; Juan F. Sanz-Cervera; Alessandro Volonterio; Matteo Zanda; Carmen Ramírez de Arellano |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 3122 - 3132 |
| a | 9.5958 ± 0.0019 Å |
| b | 12.452 ± 0.003 Å |
| c | 15.882 ± 0.003 Å |
| α | 90.36 ± 0.03° |
| β | 92.27 ± 0.03° |
| γ | 98.29 ± 0.03° |
| Cell volume | 1876.2 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1541 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178423 (current) | 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 4/02/44. |
4024478.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024478.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024478.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. |
4024478.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. |
4024478.cif |
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