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Information card for entry 4507134
Preview
| Coordinates | 4507134.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H16 Br N O3 |
|---|---|
| Calculated formula | C14 H16 Br N O3 |
| SMILES | Brc1cc2[C@@H]3OCC[C@@H]3[C@@H](Nc2cc1)C(=O)OCC |
| Title of publication | Application of a catalytic asymmetric Povarov reaction using chiral ureas to the synthesis of a tetrahydroquinoline library. |
| Authors of publication | Gerard, Baudouin; O'Shea, Morgan Welzel; Donckele, Etienne; Kesavan, Sarathy; Akella, Lakshmi B.; Xu, Hao; Jacobsen, Eric N.; Marcaurelle, Lisa A. |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 621 - 630 |
| a | 5.6996 ± 0.0006 Å |
| b | 12.8774 ± 0.0013 Å |
| c | 18.4471 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1353.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.027 |
| Residual factor for significantly intense reflections | 0.0236 |
| Weighted residual factors for significantly intense reflections | 0.0587 |
| Weighted residual factors for all reflections included in the refinement | 0.06 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507134.cif |
| 179607 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71. |
4507134.cif |
| 113349 | 2014-05-11 | cif/ Updating files of 4507134 Original log message: Adding full bibliography for 4507134.cif. |
4507134.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507134.cif |
| 72007 | 2013-01-21 | cif/ Adding structures of 4507134 via cif-deposit CGI script. |
4507134.cif |
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Users of the data should acknowledge the original authors of the
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