Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7108585
Preview
| Coordinates | 7108585.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | KETA 1,3,5-tris-[CH(=NOH)]-benzene |
|---|---|
| Formula | C9 H9 N3 O3 |
| Calculated formula | C9 H9 N3 O3 |
| SMILES | c1(cc(cc(c1)/C=N/O)/C=N/O)/C=N/O |
| Title of publication | A versatile and green mechanochemical route for aldehyde-oxime conversions |
| Authors of publication | Christer B. Aakeroy; Abhijeet S. Sinha; Kanishka N. Epa; Christine L. Spartz; John Desper |
| Journal of publication | Chem.Commun. |
| Year of publication | 2012 |
| Journal volume | 48 |
| Pages of publication | 11289 |
| a | 16.6967 ± 0.0011 Å |
| b | 4.2787 ± 0.0003 Å |
| c | 13.1262 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 937.74 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0636 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7108585.cif |
| 180189 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/85. |
7108585.cif |
| 106664 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly. |
7108585.cif |
| 68433 | 2012-10-29 | cif/ Adding structures of 7108585 via cif-deposit CGI script. |
7108585.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.