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Information card for entry 1502337
Preview
| Coordinates | 1502337.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H20 N2 O2 S |
|---|---|
| Calculated formula | C20 H20 N2 O2 S |
| SMILES | C(#N)[C@H]1c2ccccc2N([C@H]2CCC[C@H]12)S(=O)(=O)c1ccc(cc1)C.C(#N)[C@@H]1c2ccccc2N([C@@H]2CCC[C@@H]12)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Ring opening/C-N cyclization of activated aziridines with carbon nucleophiles: highly diastereo- and enantioselective synthesis of tetrahydroquinolines. |
| Authors of publication | Ghorai, Manas K.; Nanaji, Y.; Yadav, A. K. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 16 |
| Pages of publication | 4256 - 4259 |
| a | 8.996 ± 0.004 Å |
| b | 17.247 ± 0.006 Å |
| c | 11.869 ± 0.005 Å |
| α | 90° |
| β | 110.366 ± 0.005° |
| γ | 90° |
| Cell volume | 1726.4 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1358 |
| Weighted residual factors for all reflections included in the refinement | 0.1533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.931 |
| 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. |
1502337.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502337.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502337.cif |
| 35639 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502336, 1502337, 1502338, 1502339 via cif-deposit CGI script. |
1502337.cif |
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Users of the data should acknowledge the original authors of the
structural data.