Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559456
Preview
| Coordinates | 1559456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-Hydroxybenzaldehyde oxime monohydrate |
|---|---|
| Formula | C7 H9 N O3 |
| Calculated formula | C7 N O3 |
| SMILES | O/N=C/c1ccc(O)cc1.O |
| Title of publication | Hydrogen Bonding and Stereochemistry of Ring-Hydroxylated Aromatic Aldehyde Oximes. Crystal Structures of Three 4-OH-Substituted Benzaldehyde Oximes |
| Authors of publication | Jerslev, Bodil; Larsen, Sine |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1991 |
| Journal volume | 45 |
| Pages of publication | 285 - 291 |
| a | 9.626 ± 0.003 Å |
| b | 3.838 ± 0.003 Å |
| c | 10.745 ± 0.003 Å |
| α | 90° |
| β | 109.17 ± 0.02° |
| γ | 90° |
| Cell volume | 375 ± 0.3 Å3 |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258727 (current) | 2020-11-04 | cif/ Adding structures of 1559456 via cif-deposit CGI script. |
1559456.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.