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Information card for entry 7154970
Preview
| Coordinates | 7154970.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H14 N2 O3 |
|---|---|
| Calculated formula | C16 H14 N2 O3 |
| SMILES | C1(=O)C(=C(/C(=N/c2c(cccc2)C(=O)C)C=C1)C(=O)C)N |
| Title of publication | An efficient synthesis of iminoquinones by a chemoselective domino ortho-hydroxylation/oxidation/imidation sequence of 2-aminoaryl ketones. |
| Authors of publication | Chandrasekar, Selvaraj; Sekar, Govidasamy |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 3053 - 3060 |
| a | 7.9893 ± 0.0003 Å |
| b | 8.2086 ± 0.0003 Å |
| c | 11.504 ± 0.0004 Å |
| α | 106.669 ± 0.0018° |
| β | 104.715 ± 0.0017° |
| γ | 96.4618 ± 0.0019° |
| Cell volume | 684.9 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
7154970.cif |
| 181794 | 2016-04-05 | cif/ Updating files of 7154969, 7154970 Original log message: Adding full bibliography for 7154969--7154970.cif. |
7154970.cif |
| 176323 | 2016-02-10 | cif/ Adding structures of 7154969, 7154970 via cif-deposit CGI script. |
7154970.cif |
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Users of the data should acknowledge the original authors of the
structural data.