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Information card for entry 7052637
Preview
| Coordinates | 7052637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H20 N2 O5 |
|---|---|
| Calculated formula | C18 H20 N2 O5 |
| SMILES | O=C(OC)c1n(nc(c1c1ccccc1)C(=O)OC)[C@@H]1OCCCC1 |
| Title of publication | Synthesis of 3- and 5-formyl-4-phenyl-1H-pyrazoles: promising head units for the generation of asymmetric imine ligands and mixed metal polynuclear complexes |
| Authors of publication | Olguín, Juan; Brooker, Sally |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 6 |
| Pages of publication | 1242 |
| a | 8.4741 ± 0.0005 Å |
| b | 9.4806 ± 0.0005 Å |
| c | 21.3093 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1711.98 ± 0.18 Å3 |
| Cell temperature | 89 ± 2 K |
| Ambient diffraction temperature | 89 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0937 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1275 |
| Weighted residual factors for all reflections included in the refinement | 0.1438 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052637.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052637.cif |
| 180080 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/26. |
7052637.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052637.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052637.cif |
| 23550 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7052636, 7052637, 7052638 via cif-deposit CGI script. |
7052637.cif |
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Users of the data should acknowledge the original authors of the
structural data.