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Information card for entry 1517891
Preview
| Coordinates | 1517891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H21 N O4 |
|---|---|
| Calculated formula | C18 H21 N O4 |
| SMILES | O(n1c2c(c3c(c1=O)ccc(c3)C(=O)OC)CCCCCC2)C |
| Title of publication | Strain-promoted oxidative annulation of arynes and cyclooctynes with benzamides: palladium-catalyzed C-h/n-h activation for the synthesis of N-heterocycles. |
| Authors of publication | Peng, Xianglong; Wang, Weiguo; Jiang, Chao; Sun, Di; Xu, Zhenghu; Tung, Chen-Ho |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 20 |
| Pages of publication | 5354 - 5357 |
| a | 5.7842 ± 0.0015 Å |
| b | 9.566 ± 0.003 Å |
| c | 15.111 ± 0.004 Å |
| α | 98.405 ± 0.004° |
| β | 95.963 ± 0.004° |
| γ | 104.965 ± 0.004° |
| Cell volume | 790.3 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0678 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
1517891.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. |
1517891.cif |
| 127242 | 2014-11-12 | cif/ Updating files of 1517891 Original log message: Adding full bibliography for 1517891.cif. |
1517891.cif |
| 124528 | 2014-10-03 | cif/ Adding structures of 1517891 via cif-deposit CGI script. |
1517891.cif |
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Users of the data should acknowledge the original authors of the
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