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Information card for entry 1548788
Preview
| Coordinates | 1548788.cif |
|---|---|
| Structure factors | 1548788.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-4-Bromo-5-methoxy-2-{[(2-methoxyphenyl)imino]methyl}phenol monohydrate |
|---|---|
| Formula | C15 H16 Br N O4 |
| Calculated formula | C15 H16 Br N O4 |
| SMILES | Brc1c(OC)cc(O)c(c1)/C=N/c1ccccc1OC.O |
| Title of publication | (<i>E</i>)-4-Bromo-5-methoxy-2-{[(2-methoxyphenyl)imino]methyl}phenol monohydrate |
| Authors of publication | Atalay, Şehriman; Aygün, Seda Nur; Meral, Seher; Ağar, Erbil |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | x171730 |
| a | 6.922 ± 0.003 Å |
| b | 8.498 ± 0.003 Å |
| c | 14.064 ± 0.005 Å |
| α | 78.3 ± 0.03° |
| β | 85.51 ± 0.03° |
| γ | 69.1 ± 0.03° |
| Cell volume | 756.8 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0795 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205733 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 1548788 via cif-deposit CGI script. |
1548788.cif 1548788.hkl |
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Users of the data should acknowledge the original authors of the
structural data.