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Information card for entry 1570250
Preview
| Coordinates | 1570250.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H14 N2 O3 |
|---|---|
| Calculated formula | C20 H14 N2 O3 |
| SMILES | O=C1c2ccccc2c2nnc(c3ccccc3)c(c12)C(=O)OCC |
| Title of publication | 4-Methyl/Phenyl-1,2,5,6-tetraazafluoranthen-3(2H)-ones Synthesis: Mechanistic Pathway Study and Single-Crystal X-ray Analysis of the Intermediates |
| Authors of publication | Sarhan, Ahmed A. M.; Haukka, Matti; Barakat, Assem; Soliman, Saied M.; Boraei, Ahmed T. A.; Sopaih, Manar; Salama, Eid E. |
| Journal of publication | Crystals |
| Year of publication | 2023 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 1537 |
| a | 16.89752 ± 0.00013 Å |
| b | 5.76627 ± 0.00004 Å |
| c | 17.97633 ± 0.00013 Å |
| α | 90° |
| β | 113.947 ± 0.0009° |
| γ | 90° |
| Cell volume | 1600.77 ± 0.02 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287436 (current) | 2023-11-06 | cif/ Adding structures of 1570250 via cif-deposit CGI script. |
1570250.cif |
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Users of the data should acknowledge the original authors of the
structural data.