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Information card for entry 1505494
Preview
| Coordinates | 1505494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H17 N O4 S |
|---|---|
| Calculated formula | C13 H17 N O4 S |
| SMILES | S(=O)(=O)(N1C[C@]2(O[C@H](CO2)C1)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@]2(O[C@@H](CO2)C1)C)c1ccc(cc1)C |
| Title of publication | Gold(I)-catalyzed cascade cyclization reaction: highly regio- and diastereoselective intermolecular addition of water and alcohols to epoxy alkynes. |
| Authors of publication | Dai, Lun-Zhi; Qi, Ming-Juan; Shi, Yong-Ling; Liu, Xu-Guang; Shi, Min |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 16 |
| Pages of publication | 3191 - 3194 |
| a | 8.0917 ± 0.0008 Å |
| b | 8.5743 ± 0.0008 Å |
| c | 19.9195 ± 0.0019 Å |
| α | 90° |
| β | 94.195 ± 0.002° |
| γ | 90° |
| Cell volume | 1378.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0651 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1505494.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505494.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. |
1505494.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505494.cif |
| 45669 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505494 via cif-deposit CGI script. |
1505494.cif |
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