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Information card for entry 4117756
Preview
| Coordinates | 4117756.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H25 N O |
|---|---|
| Calculated formula | C26 H25 N O |
| SMILES | O=C(NCc1ccccc1)/C=C/c1c(C(/C=C/c2ccccc2)C)cccc1 |
| Title of publication | Allylic Carbon-Carbon Double Bond Directed Pd-Catalyzed Oxidative ortho-Olefination of Arenes |
| Authors of publication | Gandeepan, Parthasarathy; Cheng, Chien-Hong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Journal issue | 13 |
| Pages of publication | 5738 - 5741 |
| a | 8 ± 2 Å |
| b | 12.648 Å |
| c | 19.339 Å |
| α | 80.57° |
| β | 80.56° |
| γ | 89.89° |
| Cell volume | 1904 ± 5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1256 |
| Residual factor for significantly intense reflections | 0.1092 |
| Weighted residual factors for significantly intense reflections | 0.2897 |
| Weighted residual factors for all reflections included in the refinement | 0.3079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117756.cif |
| 219255 | 2019-10-10 | cif/4/ Updated bibliographic information in entries 4121801, 4117756. |
4117756.cif |
| 178948 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/77. |
4117756.cif |
| 107507 | 2014-03-19 | cif/4 Fixing wrong Z values and formulae |
4117756.cif |
| 74879 | 2013-03-04 | cif/ Adding structures of 4117756 via cif-deposit CGI script. |
4117756.cif |
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Users of the data should acknowledge the original authors of the
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