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Information card for entry 1549065
Preview
| Coordinates | 1549065.cif |
|---|---|
| Structure factors | 1549065.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-Dibromo-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone |
|---|---|
| Formula | C14 H11 Br2 N O2 |
| Calculated formula | C14 H11 Br2 N O2 |
| SMILES | BrC1=CC(=C/C(C1=O)=C/Nc1c(O)ccc(c1)C)Br |
| Title of publication | 2,4-Dibromo-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone |
| Authors of publication | Pal, Tarun Kumar; Hossain, Md Dulal; Sheikh, Md Chanmiya; Miyatake, Ryuta; Alam, Md Ashraful |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | x180388 |
| a | 16.7219 ± 0.0003 Å |
| b | 6.90389 ± 0.00013 Å |
| c | 23.0811 ± 0.0004 Å |
| α | 90° |
| β | 99.502 ± 0.007° |
| γ | 90° |
| Cell volume | 2628.07 ± 0.1 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| 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 | 0.0322 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections included in the refinement | 0.0743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206945 (current) | 2018-03-14 | cif/ hkl/ Adding structures of 1549065 via cif-deposit CGI script. |
1549065.cif 1549065.hkl |
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Users of the data should acknowledge the original authors of the
structural data.