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Information card for entry 4072138
Preview
| Coordinates | 4072138.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H15 N O2 |
|---|---|
| Calculated formula | C22 H15 N O2 |
| SMILES | o1nc(cc1c1ccccc1)c1ccccc1c1ccc(cc1)C=O |
| Title of publication | Palladium-Catalyzed Arylation and Alkylation of 3,5-Diphenylisoxazole with Boronic Acids via C−H Activation |
| Authors of publication | Chu, Jean-Ho; Chen, Chin-Chau; Wu, Ming-Jung |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 20 |
| Pages of publication | 5173 |
| a | 10.4372 ± 0.0002 Å |
| b | 11.7904 ± 0.0003 Å |
| c | 14.1541 ± 0.0004 Å |
| α | 76.651 ± 0.001° |
| β | 80.236 ± 0.002° |
| γ | 87.845 ± 0.001° |
| Cell volume | 1670.18 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0892 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4072138.cif |
| 178610 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/21. |
4072138.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072138.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072138.cif |
| 44255 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072138 via cif-deposit CGI script. |
4072138.cif |
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Users of the data should acknowledge the original authors of the
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