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Information card for entry 8102320
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| Coordinates | 8102320.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | (+)-(2S,3S,1'S)-2-ethyl-N-(1-hydroxymethyl-2-methylpropyl)-2-methyl-3- phenyl-3-phenylamino propanamide |
|---|---|
| Formula | C23 H32 N2 O2 |
| Calculated formula | C23 H32 N2 O2 |
| SMILES | O=C(N[C@H](CO)C(C)C)[C@](C)([C@@H](Nc1ccccc1)c1ccccc1)CC |
| Title of publication | Crystal structure of (+)-(2S,3S,1'S)-2-ethyl-N-(1-hydroxymethyl-2-methylpropyl)-2-methyl-3-phenyl-3-phenylamino propanamide, C23H32N2O2 |
| Authors of publication | Vito Capriati; Leonardo Degennaro; Saverio Florio; Renzo Luisi; Corrado Cuocci; Gaetano Campi |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 4 |
| Pages of publication | 481 |
| a | 6.587 Å |
| b | 13.118 Å |
| c | 25.322 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2188.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1442 |
| Residual factor for significantly intense reflections | 0.0775 |
| Weighted residual factors for significantly intense reflections | 0.1807 |
| Weighted residual factors for all reflections included in the refinement | 0.2171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102320.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. |
8102320.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102320.cif |
| 13059 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102320 via cif-deposit CGI script. |
8102320.cif |
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Users of the data should acknowledge the original authors of the
structural data.