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Information card for entry 7052232
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| Coordinates | 7052232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 2,3-bis(4-benzyloxy-3-methoxy-benzilidene)-succinic acid methanol solvate |
|---|---|
| Chemical name | 2,3-bis(4-benzyloxy-3-methoxy-benzilidene)-succinic acid methanol solvate |
| Formula | C35 H34 O9 |
| Calculated formula | C35 H34 O9 |
| SMILES | OC(=O)C(=C\c1cc(c(cc1)OCc1ccccc1)OC)\C(=C/c1cc(c(cc1)OCc1ccccc1)OC)C(=O)O.OC |
| Title of publication | Structural and conformational study of two solvates of a fulgenic acid derivative |
| Authors of publication | Giannellini, Valerio; Bambagiotti-Alberti, Massimo; Bruni, Bruno; Di Vaira, Massimo |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2006 |
| Journal volume | 30 |
| Journal issue | 4 |
| Pages of publication | 647 |
| a | 10.6859 ± 0.0004 Å |
| b | 10.7325 ± 0.0004 Å |
| c | 14.5858 ± 0.0005 Å |
| α | 73.297 ± 0.003° |
| β | 74.559 ± 0.003° |
| γ | 77.321 ± 0.003° |
| Cell volume | 1525.75 ± 0.1 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
7052232.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. |
7052232.cif |
| 180076 | 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 7/05/22. |
7052232.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052232.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052232.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7052232.cif |
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Users of the data should acknowledge the original authors of the
structural data.