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Information card for entry 4022474
Preview
| Coordinates | 4022474.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4aR,6R,7R-2-Oxo-7-phenyl-1-(R)-(1-phenyl-ethyl)- 1,2,3,4,4a,5,6,7-octahydro-quinoline-6-carboxylic acid S-(1-phenyl-ethyl)-amide |
|---|---|
| Formula | C32 H34 N2 O2 |
| Calculated formula | C32 H34 N2 O2 |
| SMILES | O=C(N[C@@H](C)c1ccccc1)[C@@H]1C[C@H]2CCC(=O)N(C2=C[C@H]1c1ccccc1)[C@H](C)c1ccccc1 |
| Title of publication | Preparation and Cycloaddition Reactions of Enantiopure 2-(N-Acylamino)-1,3-dienes for the Synthesis of Octahydroquinoline Derivatives |
| Authors of publication | Fabrizio Lo Galbo; Ernesto G. Occhiato; Antonio Guarna; Cristina Faggi |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2003 |
| Journal volume | 68 |
| Pages of publication | 6360 - 6368 |
| a | 10.191 ± 0.001 Å |
| b | 13.857 ± 0.002 Å |
| c | 10.568 ± 0.001 Å |
| α | 90 ± 0.01° |
| β | 114.6 ± 0.01° |
| γ | 90 ± 0.02° |
| Cell volume | 1356.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0569 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1581 |
| Weighted residual factors for all reflections included in the refinement | 0.1629 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.705 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4022474.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4022474.cif |
| 178403 | 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 4/02/23. |
4022474.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022474.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022474.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. |
4022474.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022474.cif |
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Users of the data should acknowledge the original authors of the
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