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Information card for entry 4104489
Preview
| Coordinates | 4104489.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C20 H21 N O |
|---|---|
| Calculated formula | C20 H21 N O |
| SMILES | n1(c2c(c(=O)c(c1C)C(C)(C)C)cccc2)c1ccccc1 |
| Title of publication | Nickel-Catalyzed Decarboxylative Carboamination of Alkynes with Isatoic Anhydrides |
| Authors of publication | Yasufumi Yoshino; Takuya Kurahashi; Seijiro Matsubara |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 7494 - 7495 |
| a | 13.78 ± 0.002 Å |
| b | 10.9493 ± 0.0019 Å |
| c | 11.0724 ± 0.0019 Å |
| α | 90° |
| β | 102.445 ± 0.003° |
| γ | 90° |
| Cell volume | 1631.4 ± 0.5 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0701 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1651 |
| Weighted residual factors for all reflections included in the refinement | 0.1807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104489.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. |
4104489.cif |
| 178790 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/44. |
4104489.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104489.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104489.cif |
| 29513 | 2011-11-03 | ../uploads/cif-deposit/cod/cif Adding structures of 4104489 via cif-deposit CGI script. |
4104489.cif |
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Users of the data should acknowledge the original authors of the
structural data.