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Information card for entry 4104487
Preview
| Coordinates | 4104487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H17 N O |
|---|---|
| Calculated formula | C22 H17 N O |
| SMILES | n1(c2c(c(=O)c(c1c1ccccc1)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 | 8.94 ± 0.005 Å |
| b | 20.345 ± 0.011 Å |
| c | 9.707 ± 0.005 Å |
| α | 90° |
| β | 107.521 ± 0.009° |
| γ | 90° |
| Cell volume | 1683.6 ± 1.6 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1402 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
4104487.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. |
4104487.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. |
4104487.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104487.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104487.cif |
| 29511 | 2011-11-03 | ../uploads/cif-deposit/cod/cif Adding structures of 4104487 via cif-deposit CGI script. |
4104487.cif |
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Users of the data should acknowledge the original authors of the
structural data.