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Information card for entry 1502338
Preview
| Coordinates | 1502338.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H33 Br N2 O4 S |
|---|---|
| Calculated formula | C29 H33 Br N2 O4 S |
| SMILES | c1cc(C)ccc1S(=O)(=O)N[C@@H](CCCC)[C@@H](c1ccccc1)[C@H](C#N)c1c(cc(c(c1)OC)OC)Br.c1cc(C)ccc1S(=O)(=O)N[C@H](CCCC)[C@H](c1ccccc1)[C@@H](C#N)c1c(cc(c(c1)OC)OC)Br |
| 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 | 11.004 ± 0.004 Å |
| b | 11.586 ± 0.005 Å |
| c | 12.288 ± 0.006 Å |
| α | 93.336 ± 0.007° |
| β | 101.165 ± 0.006° |
| γ | 114.297 ± 0.005° |
| Cell volume | 1384.1 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0871 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1554 |
| Weighted residual factors for all reflections included in the refinement | 0.1966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
1502338.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502338.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502338.cif |
| 35639 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502336, 1502337, 1502338, 1502339 via cif-deposit CGI script. |
1502338.cif |
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