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Information card for entry 4064060
Preview
| Coordinates | 4064060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H18 N2 O |
|---|---|
| Calculated formula | C18 H18 N2 O |
| SMILES | N(=C1\N(C(=O)Cc2ccccc12)C)/c1c(cccc1C)C |
| Title of publication | Synthesis and Reactivity of Ortho-Palladated Phenylacetamides. Intramolecular C−N vs C−O Reductive Coupling after CO or XyNC Insertion into the Pd−C Bond. Synthesis of Isoquinoline- and Isocoumarin-Based Heterocycles |
| Authors of publication | Vicente, José; González-Herrero, Pablo; Frutos-Pedreño, Roberto; Chicote, María-Teresa; Jones, Peter G.; Bautista, Delia |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 1079 |
| a | 13.0014 ± 0.0012 Å |
| b | 7.8134 ± 0.0007 Å |
| c | 15.2139 ± 0.0014 Å |
| α | 90° |
| β | 111.926 ± 0.002° |
| γ | 90° |
| Cell volume | 1433.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.203 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4064060.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4064060.cif |
| 178502 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/40. |
4064060.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064060.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064060.cif |
| 32770 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064051, 4064052, 4064053, 4064054, 4064055, 4064056, 4064057, 4064058, 4064059, 4064060, 4064061, 4064062, 4064063 via cif-deposit CGI script. |
4064060.cif |
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Users of the data should acknowledge the original authors of the
structural data.