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Information card for entry 4063520
Preview
| Coordinates | 4063520.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C11 H13 N O |
|---|---|
| Calculated formula | C11 H13 N O |
| SMILES | N1C(Cc2ccccc2C1=O)(C)C |
| Title of publication | Insertion of Isocyanides, Isothiocyanates, and Carbon Monoxide into the Pd–C Bond of Cyclopalladated Complexes Containing Primary Arylalkylamines of Biological and Pharmaceutical Significance. Synthesis of Lactams and Cyclic Amidinium Salts Related to the Isoquinoline, Benzo[g]isoquinoline, and β-Carboline Nuclei |
| Authors of publication | Vicente, José; Saura-Llamas, Isabel; García-López, José-Antonio; Bautista, Delia |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 2 |
| Pages of publication | 448 - 464 |
| a | 19.8437 ± 0.0012 Å |
| b | 5.5447 ± 0.0003 Å |
| c | 17.6217 ± 0.0011 Å |
| α | 90° |
| β | 103.851 ± 0.002° |
| γ | 90° |
| Cell volume | 1882.49 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| 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. |
4063520.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. |
4063520.cif |
| 178530 | 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 4/06/35. |
4063520.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063520.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063520.cif |
| 22838 | 2011-07-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4063516, 4063517, 4063518, 4063519, 4063520, 4063521, 4063522, 4063523, 4063524, 4063525, 4063526 via cif-deposit CGI script. |
4063520.cif |
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Users of the data should acknowledge the original authors of the
structural data.