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Information card for entry 1515180
Preview
| Coordinates | 1515180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H14 O3 |
|---|---|
| Calculated formula | C13 H14 O3 |
| SMILES | C1(=O)[C@@H]2COC[C@H]1C2OCc1ccccc1 |
| 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 | 9.013 ± 0.016 Å |
| b | 9.018 ± 0.015 Å |
| c | 28.9 ± 0.05 Å |
| α | 87.731 ± 0.019° |
| β | 87.947 ± 0.019° |
| γ | 89.841 ± 0.019° |
| Cell volume | 2346 ± 7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2098 |
| Residual factor for significantly intense reflections | 0.1342 |
| Weighted residual factors for significantly intense reflections | 0.3925 |
| Weighted residual factors for all reflections included in the refinement | 0.4396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
1515180.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. |
1515180.cif |
| 110894 | 2014-04-20 | cif/ Adding structures of 1515179, 1515180, 1515181, 1515182 via cif-deposit CGI script. |
1515180.cif |
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Users of the data should acknowledge the original authors of the
structural data.