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Information card for entry 1502598
Preview
| Coordinates | 1502598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H26 N2 O3 |
|---|---|
| Calculated formula | C18 H26 N2 O3 |
| SMILES | C1(=O)[C@H]([C@H](N(=O)=O)[C@H](N1CCCC)C(C)C)Cc1ccccc1.C1(=O)[C@@H]([C@@H](N(=O)=O)[C@@H](N1CCCC)C(C)C)Cc1ccccc1 |
| Title of publication | Diastereoselective synthesis of 1,3,5-trisubstituted 4-nitropyrrolidin-2-ones via a nitro-Mannich/lactamization cascade. |
| Authors of publication | Pelletier, Sophie M.-C.; Ray, Peter C.; Dixon, Darren J. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 24 |
| Pages of publication | 6406 - 6409 |
| a | 8.3457 ± 0.0013 Å |
| b | 18.861 ± 0.003 Å |
| c | 11.0182 ± 0.0017 Å |
| α | 90° |
| β | 96.511 ± 0.007° |
| γ | 90° |
| Cell volume | 1723.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
1502598.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502598.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502598.cif |
| 35885 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502598, 1502599, 1502600 via cif-deposit CGI script. |
1502598.cif |
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Users of the data should acknowledge the original authors of the
structural data.