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Information card for entry 4036221
Preview
| Coordinates | 4036221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H19 Cl F N O2 S |
|---|---|
| Calculated formula | C23 H19 Cl F N O2 S |
| SMILES | Clc1ccc(C2Nc3ccccc3C(=O)C=2c2cccc(F)c2)cc1.S(=O)(C)C |
| Title of publication | Transition-Metal-Free C-3 Arylation of Quinoline-4-ones with Arylhydrazines. |
| Authors of publication | Ravi, Makthala; Chauhan, Parul; Kant, Ruchir; Shukla, Sanjeev K.; Yadav, Prem P. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 10 |
| Pages of publication | 5369 - 5376 |
| a | 9.639 ± 0.0014 Å |
| b | 11.5016 ± 0.0015 Å |
| c | 11.5355 ± 0.0017 Å |
| α | 62.617 ± 0.008° |
| β | 79.921 ± 0.011° |
| γ | 66.237 ± 0.009° |
| Cell volume | 1039.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1223 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036221.cif |
| 234409 | 2019-11-23 | cif/ Adding structures of 4036221 via cif-deposit CGI script. |
4036221.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.