Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4507108
Preview
| Coordinates | 4507108.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | EH-6-65-12 3,5-Me2-4-Cl-pyrazole, 3-MeO-4-HO-PhCOOH |
|---|---|
| Formula | C13 H15 Cl N2 O4 |
| Calculated formula | C13 H15 Cl N2 O4 |
| SMILES | Clc1c(n[nH]c1C)C.c1(C(=O)O)cc(OC)c(O)cc1 |
| Title of publication | Modulating Supramolecular Reactivity Using Covalent “Switches” on a Pyrazole Platform |
| Authors of publication | Aakeröy, Christer B.; Hurley, Evan P.; Desper, John |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 5806 |
| a | 12.8138 ± 0.0007 Å |
| b | 7.2047 ± 0.0004 Å |
| c | 15.2522 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1408.08 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507108.cif |
| 179607 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71. |
4507108.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507108.cif |
| 71965 | 2013-01-21 | cif/ Adding structures of 4507105, 4507106, 4507107, 4507108, 4507109, 4507110, 4507111, 4507112, 4507113, 4507114, 4507115 via cif-deposit CGI script. |
4507108.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.