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Information card for entry 2243570
Preview
| Coordinates | 2243570.cif |
|---|---|
| Structure factors | 2243570.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-Methyl-2-{[(2-methyl-3-nitrophenyl)imino]methyl}phenol |
|---|---|
| Formula | C15 H14 N2 O3 |
| Calculated formula | C15 H14 N2 O3 |
| SMILES | c1(cc(c(cc1)O)/C=N/c1c(c(ccc1)N(=O)=O)C)C |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT studies of (<i>E</i>)-4-methyl-2-{[(2-methyl-3-nitrophenyl)imino]methyl}phenol |
| Authors of publication | Cinar, Emine Berrin; Faizi, Md. Serajul Haque; Yagci, Nermin Kahveci; Dogan, Onur Erman; Aydin, Alev Sema; Agar, Erbil; Dege, Necmi; Mashrai, Ashraf |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 1551 - 1556 |
| a | 7.3925 ± 0.0003 Å |
| b | 15.4082 ± 0.0006 Å |
| c | 23.575 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2685.31 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255918 (current) | 2020-09-05 | cif/ hkl/ Adding structures of 2243570 via cif-deposit CGI script. |
2243570.cif 2243570.hkl |
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Users of the data should acknowledge the original authors of the
structural data.