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Information card for entry 2312413
Preview
| Coordinates | 2312413.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Methyl 4-{2,2-dichloro-1-[(<i>E</i>)-(3,4-dimethylphenyl)diazenyl]ethenyl}benzoate |
|---|---|
| Formula | C18 H16 Cl2 N2 O2 |
| Calculated formula | C18 H16 Cl2 N2 O2 |
| SMILES | ClC(=C(/N=N/c1cc(c(cc1)C)C)c1ccc(cc1)C(=O)OC)Cl |
| Title of publication | Crystal structures and Hirshfeld surface analyses of methyl 4-{2,2-di-chloro-1-[(<i>E</i>)-phenyl-diazen-yl]eth-enyl}benzoate, methyl 4-{2,2-di-chloro-1-[(<i>E</i>)-(4-methyl-phen-yl)diazen-yl]ethen-yl}benzoate and methyl 4-{2,2-di-chloro-1-[(<i>E</i>)-(3,4-di-methyl-phen-yl)diazen-yl]ethen-yl}benzoate. |
| Authors of publication | Shikhaliyev, Namiq Q.; İbrahimova, Shafiga A; Atakishiyeva, Gulnar T.; Ahmedova, Nigar E.; Babayeva, Gulnara V.; Khrustalev, Victor N.; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 2 |
| Pages of publication | 184 - 190 |
| a | 8.22057 ± 0.0001 Å |
| b | 8.53211 ± 0.00009 Å |
| c | 13.08729 ± 0.00014 Å |
| α | 103.948 ± 0.0009° |
| β | 101.905 ± 0.001° |
| γ | 98.06 ± 0.0009° |
| Cell volume | 854.086 ± 0.018 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290318 (current) | 2024-03-05 | cif/ Adding structures of 2312411, 2312412, 2312413 via cif-deposit CGI script. |
2312413.cif |
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