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Information card for entry 7158040
Preview
| Coordinates | 7158040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-phenyl-1H-pyrano[4,3-b]quinolin-1-one |
|---|---|
| Formula | C18 H11 N O2 |
| Calculated formula | C18 H11 N O2 |
| SMILES | o1c(c2ccccc2)cc2nc3c(cc2c1=O)cccc3 |
| Title of publication | Transition-metal-free oxidative cyclization reaction of enynals to access pyrane-2-one derivatives. |
| Authors of publication | Ansari, Farzaneh; Khosravi, Hormoz; Abbasi Kejani, Alireza; Armaghan, Mahsa; Frank, Walter; Balalaie, Saeed; Jafarpour, Farnaz |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 19 |
| Pages of publication | 4263 - 4267 |
| a | 8.16 ± 0.0016 Å |
| b | 5.6 ± 0.0011 Å |
| c | 27.7 ± 0.006 Å |
| α | 90° |
| β | 94 ± 0.03° |
| γ | 90° |
| Cell volume | 1262.7 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.1256 |
| Residual factor for significantly intense reflections | 0.0928 |
| Weighted residual factors for significantly intense reflections | 0.1455 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.331 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7158040.cif |
| 266165 | 2021-06-05 | cif/ Updating files of 7158040 Original log message: Adding full bibliography for 7158040.cif. |
7158040.cif |
| 264389 | 2021-04-22 | cif/ Adding structures of 7158040 via cif-deposit CGI script. |
7158040.cif |
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Users of the data should acknowledge the original authors of the
structural data.