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Information card for entry 1505495
Preview
| Coordinates | 1505495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H24 Br N O5 S |
|---|---|
| Calculated formula | C16 H24 Br N O5 S |
| SMILES | Brc1ccc(S(=O)(=O)N2C[C@@](O[C@H](C2)COCC)(OCC)C)cc1.Brc1ccc(S(=O)(=O)N2C[C@](O[C@@H](C2)COCC)(OCC)C)cc1 |
| 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 | 7.163 ± 0.004 Å |
| b | 8.579 ± 0.005 Å |
| c | 15.981 ± 0.009 Å |
| α | 83.494 ± 0.009° |
| β | 85.812 ± 0.01° |
| γ | 84.49 ± 0.009° |
| Cell volume | 969.3 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1451 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.1493 |
| Weighted residual factors for all reflections included in the refinement | 0.1809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.856 |
| 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. |
1505495.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. |
1505495.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505495.cif |
| 45670 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505495 via cif-deposit CGI script. |
1505495.cif |
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