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Information card for entry 1529448
Preview
| Coordinates | 1529448.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Organics |
|---|---|
| Formula | C15 H18 Cl N O2 |
| Calculated formula | C15 H18 Cl N O2 |
| SMILES | ClC12CC(=C3C(C=C1)(C=C2)CN(C3=O)C(C)(C)C)O |
| Title of publication | Hg(OTf)2 Catalyzed Intramolecular 1,4-Addition of Donor-Acceptor Cyclopropenes to Arenes. |
| Authors of publication | Deng, Yongming; Jing, Changcheng; Zavalij, Peter Y.; Doyle, Michael P. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 17 |
| Pages of publication | 4312 - 4315 |
| a | 11.1941 ± 0.0017 Å |
| b | 11.9877 ± 0.0018 Å |
| c | 12.3151 ± 0.0019 Å |
| α | 117.921 ± 0.002° |
| β | 101.02 ± 0.002° |
| γ | 90.422 ± 0.002° |
| Cell volume | 1424.3 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0641 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529448.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529448.cif |
| 154788 | 2015-09-06 | cif/ Updating files of 1529448 Original log message: Adding full bibliography for 1529448.cif. |
1529448.cif |
| 153634 | 2015-08-25 | cif/ Adding structures of 1529448 via cif-deposit CGI script. |
1529448.cif |
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Users of the data should acknowledge the original authors of the
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