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Information card for entry 4028658
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| Coordinates | 4028658.cif |
|---|---|
| Structure factors | 4028658.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Methylhydrogen[2-({2-[(2,6-dimethylphenyl)amino]-2-oxo-1-phenylethyl}amino) propane-2-yl]phosphonate |
|---|---|
| Formula | C24 H39 N2 O6 P S2 |
| Calculated formula | C24 H39 N2 O6 P S2 |
| SMILES | P(=O)([O-])(OC)C([NH2+]C(C(=O)Nc1c(cccc1C)C)c1ccccc1)(C)C.S(=O)(C)C.S(=O)(C)C |
| Title of publication | Single-Step Ugi Multicomponent Reaction for the Synthesis of Phosphopeptidomimetics |
| Authors of publication | Andrea F. G. Gargano; Stefanie Buchinger; Michal Kohout; Wolfgang Lindner; Michael Lämmerhofer |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 10077 - 10087 |
| a | 9.373 ± 0.003 Å |
| b | 12.019 ± 0.004 Å |
| c | 13.078 ± 0.004 Å |
| α | 108.637 ± 0.005° |
| β | 95.801 ± 0.006° |
| γ | 95.605 ± 0.004° |
| Cell volume | 1375.6 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Ambient diffracton pressure | 101.325 kPa |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1056 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1179 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181926 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/02. |
4028658.cif 4028658.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4028658.cif 4028658.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
4028658.cif 4028658.hkl |
| 178465 | 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 4/02/86. |
4028658.cif 4028658.hkl |
| 103164 | 2014-02-25 | hkl/4 Adding Fobs files for entries coming from J. Org. Chem. and Inorg. Chem. 2013 |
4028658.cif 4028658.hkl |
| 94857 | 2014-01-28 | cif/ Adding structures of 4028658 via cif-deposit CGI script. |
4028658.cif |
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Users of the data should acknowledge the original authors of the
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