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Information card for entry 8102321
Preview
| Coordinates | 8102321.cif |
|---|---|
| External links | PubChem |
| Chemical name | (2R^*^,3R^*^)-3-Amino-2-ethyl-N-(2-hydroxy-1,1-dimethylethyl)-3-p- methoxyphenylpropanamide |
|---|---|
| Formula | C17 H28 N2 O3 |
| Calculated formula | C17 H28 N2 O3 |
| SMILES | O=C(NC(C)(C)CO)[C@@]([C@H](c1ccc(OC)cc1)N)(C)CC.O=C(NC(C)(C)CO)[C@]([C@@H](c1ccc(OC)cc1)N)(C)CC |
| Title of publication | Crystal structure of (2R*,3R*)-3-amino-2-ethyl-N-(2- hydroxy-1,1-dimethylethyl)-3-p-methoxyphenylpropanamide, C17H28N2O3 |
| Authors of publication | Vito Capriati; Leonardo Degennaro; Saverio Florio; Renzo Luisi; Anna Moliterni; Rosanna Rizzi |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 4 |
| Pages of publication | 483 |
| a | 6.098 Å |
| b | 11.703 Å |
| c | 12.721 Å |
| α | 81.95° |
| β | 80.11° |
| γ | 77.35° |
| Cell volume | 867.665 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1324 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1116 |
| Weighted residual factors for all reflections included in the refinement | 0.1386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102321.cif |
| 176728 | 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 8. |
8102321.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102321.cif |
| 13060 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102321 via cif-deposit CGI script. |
8102321.cif |
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structural data.