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Information card for entry 1508280
Preview
| Coordinates | 1508280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H19 N O5 S |
|---|---|
| Calculated formula | C16 H19 N O5 S |
| SMILES | S(=O)(=O)(N[C@H](CC)[C@]1(OC(=O)O[C@H]1C#C)C)c1ccc(cc1)C.S(=O)(=O)(N[C@@H](CC)[C@@]1(OC(=O)O[C@@H]1C#C)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 | 7.4553 ± 0.0007 Å |
| b | 10.7405 ± 0.001 Å |
| c | 11.3712 ± 0.0011 Å |
| α | 65.85 ± 0.001° |
| β | 86.644 ± 0.001° |
| γ | 88.992 ± 0.001° |
| Cell volume | 829.4 ± 0.14 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 | 0.0787 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1564 |
| Weighted residual factors for all reflections included in the refinement | 0.1708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508280.cif |
| 176729 | 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. |
1508280.cif |
| 113535 | 2014-05-13 | cif/ Updating files of 1508279, 1508280 Original log message: Adding full bibliography for 1508279--1508280.cif. |
1508280.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508280.cif |
| 66268 | 2012-09-09 | cif/ Adding structures of 1508280 via cif-deposit CGI script. |
1508280.cif |
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Users of the data should acknowledge the original authors of the
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