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Information card for entry 1502105
Preview
| Coordinates | 1502105.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H18 N2 O5 |
|---|---|
| Calculated formula | C17 H18 N2 O5 |
| SMILES | O([C@@H]([C@@H]1N(C=CC(=O)C1)CC=C)C)C(=O)c1ccc(N(=O)=O)cc1.O([C@H]([C@H]1N(C=CC(=O)C1)CC=C)C)C(=O)c1ccc(N(=O)=O)cc1 |
| Title of publication | Intramolecular hydride addition to pyridinium salts: new routes to enantiopure dihydropyridones. |
| Authors of publication | Donohoe, Timothy J.; Connolly, Matthew J.; Rathi, Akshat H.; Walton, Lesley |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 8 |
| Pages of publication | 2074 - 2077 |
| a | 35.653 ± 0.0008 Å |
| b | 6.9183 ± 0.0002 Å |
| c | 14.1033 ± 0.0004 Å |
| α | 90° |
| β | 112.256 ± 0.0012° |
| γ | 90° |
| Cell volume | 3219.52 ± 0.15 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0568 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for all reflections | 0.0969 |
| Weighted residual factors for significantly intense reflections | 0.0891 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9509 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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 1. |
1502105.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502105.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502105.cif |
| 35427 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502105 via cif-deposit CGI script. |
1502105.cif |
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Users of the data should acknowledge the original authors of the
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