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Information card for entry 1515181
Preview
| Coordinates | 1515181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H18 O2 S2 |
|---|---|
| Calculated formula | C16 H18 O2 S2 |
| SMILES | c1ccccc1[C@H]1[C@H]2C(=O)[C@@H]1[C@@H](C1SCCCS1)OC2.c1ccccc1[C@@H]1[C@@H]2C(=O)[C@H]1[C@H](C1SCCCS1)OC2 |
| Title of publication | Copper(i)-catalyzed intramolecular [2 + 2] cycloaddition of 1,6-enyne-derived ketenimine: an efficient construction of strained and bridged 7-substituted-3-heterobicyclo[3.1.1]heptan-6-one |
| Authors of publication | Li, Bao-Sheng; Yang, Bin-Miao; Wang, Shao-Hua; Zhang, Yong-Qiang; Cao, Xiao-Ping; Tu, Yong-Qiang |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 1975 |
| a | 7.089 ± 0.002 Å |
| b | 15.631 ± 0.005 Å |
| c | 13.579 ± 0.004 Å |
| α | 90° |
| β | 92.518 ± 0.003° |
| γ | 90° |
| Cell volume | 1503.2 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0463 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515181.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. |
1515181.cif |
| 110894 | 2014-04-20 | cif/ Adding structures of 1515179, 1515180, 1515181, 1515182 via cif-deposit CGI script. |
1515181.cif |
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Users of the data should acknowledge the original authors of the
structural data.