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Information card for entry 7203439
Preview
| Coordinates | 7203439.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | (E,E)-2-(4-Methoxybenzylidene)-6-(4- nitrobenzylidene)cyclohexanone |
|---|---|
| Chemical name | (E,E)-2-(4-Methoxybenzylidene)-6-(4-nitrobenzylidene)cyclohexanone |
| Formula | C21 H19 N O4 |
| Calculated formula | C21 H19 N O4 |
| SMILES | O(c1ccc(cc1)/C=C/1CCCC(=C\c2ccc(cc2)N(=O)=O)/C1=O)C |
| Title of publication | A direct, efficient synthesis of unsymmetrically substituted bis(arylidene)alkanones |
| Authors of publication | Rosamilia, Anthony E.; Giarrusso, Marilena A.; Scott, Janet L.; Strauss, Christopher R. |
| Journal of publication | Green Chemistry |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 1042 |
| a | 7.8646 ± 0.0003 Å |
| b | 9.683 ± 0.0003 Å |
| c | 11.3746 ± 0.0005 Å |
| α | 95.587 ± 0.001° |
| β | 102.801 ± 0.001° |
| γ | 91.992 ± 0.002° |
| Cell volume | 839.25 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203439.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. |
7203439.cif |
| 180365 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/34. |
7203439.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203439.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203439.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203439.cif |
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Users of the data should acknowledge the original authors of the
structural data.