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Information card for entry 7153939
Preview
| Coordinates | 7153939.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H21 N O4 |
|---|---|
| Calculated formula | C25 H21 N O4 |
| SMILES | O=C1NC(C(=O)c2cc(OC)c(OC)cc12)(/C=C/c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of 3,3-disubstituted-2,3-dihydroazanaphthoquinones via simultaneous alkyne oxidation and nitrile hydration of ortho-alkynylarenenitriles. |
| Authors of publication | Sakthivel, Karuppusamy; Srinivasan, Kannupal |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 33 |
| Pages of publication | 6440 - 6446 |
| a | 8.4396 ± 0.0006 Å |
| b | 10.7479 ± 0.0007 Å |
| c | 11.8458 ± 0.0007 Å |
| α | 104.955 ± 0.006° |
| β | 96.292 ± 0.005° |
| γ | 96.603 ± 0.005° |
| Cell volume | 1020.31 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1113 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
7153939.cif |
| 180325 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/39. |
7153939.cif |
| 121763 | 2014-08-08 | cif/ Updating files of 7153939 Original log message: Adding full bibliography for 7153939.cif. |
7153939.cif |
| 118887 | 2014-07-02 | cif/ Adding structures of 7153939 via cif-deposit CGI script. |
7153939.cif |
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Users of the data should acknowledge the original authors of the
structural data.