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Information card for entry 8101095
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| Coordinates | 8101095.cif |
|---|
| Formula | C13 H19 N O3 |
|---|---|
| Calculated formula | C13 H19 N O3 |
| SMILES | O=C(NC(C(=O)OCC)=CC#CC(C)(C)C)C |
| Title of publication | Crystal structure of ethyl (Z)-2-(acetylamino)-6,6-dimethyl-2-hepten- 4-ynoate, C~13~H~19~NO~3~ |
| Authors of publication | Canisius, Johannes; Schürmann, Markus; Preut, Hans; Krause, Norbert |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2001 |
| Journal volume | 216 |
| Journal issue | 4 |
| Pages of publication | 599 - 600 |
| a | 7.6015 ± 0.0003 Å |
| b | 9.4921 ± 0.0002 Å |
| c | 20.0478 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1446.53 ± 0.09 Å3 |
| Cell temperature | 291 ± 1 K |
| Ambient diffraction temperature | 291 ± 1 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 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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