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Information card for entry 1508279
Preview
| Coordinates | 1508279.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H19 N O5 S |
|---|---|
| Calculated formula | C20 H19 N O5 S |
| SMILES | S(=O)(=O)(N1C(=C)[C@H]2OC(=O)O[C@]2([C@@H]1c1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)(N1C(=C)[C@@H]2OC(=O)O[C@@]2([C@H]1c1ccccc1)C)c1ccc(cc1)C |
| Title of publication | 3,4-Dihydroxypyrrolidines via modified tandem aza-Payne/hydroamination pathway. |
| Authors of publication | Kulshrestha, Aman; Salehi Marzijarani, Nastaran; Dilip Ashtekar, Kumar; Staples, Richard; Borhan, Babak |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 14 |
| Pages of publication | 3592 - 3595 |
| a | 7.6654 ± 0.0007 Å |
| b | 10.4255 ± 0.001 Å |
| c | 13.244 ± 0.0018 Å |
| α | 105.244 ± 0.001° |
| β | 98.44 ± 0.001° |
| γ | 110.152 ± 0.001° |
| Cell volume | 925.15 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0757 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| 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. |
1508279.cif |
| 113535 | 2014-05-13 | cif/ Updating files of 1508279, 1508280 Original log message: Adding full bibliography for 1508279--1508280.cif. |
1508279.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508279.cif |
| 66267 | 2012-09-09 | cif/ Adding structures of 1508279 via cif-deposit CGI script. |
1508279.cif |
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Users of the data should acknowledge the original authors of the
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