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Information card for entry 7203440
Preview
| Coordinates | 7203440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | (E,E)-2-((6-Bromopyridin-2-yl)methylene)-6-(4- methoxybenzylidene)cyclohexanone |
|---|---|
| Chemical name | (E,E)-2-((6-Bromopyridin-2-yl)methylene)-6-(4-methoxybenzylidene)cyclohexanone |
| Formula | C20 H18 Br N O2 |
| Calculated formula | C20 H18 Br N O2 |
| SMILES | Brc1nc(/C=C2\CCC/C(=C\c3ccc(OC)cc3)C2=O)ccc1 |
| 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 | 18.5748 ± 0.0001 Å |
| b | 6.2641 ± 0.0001 Å |
| c | 15.9337 ± 0.0001 Å |
| α | 90° |
| β | 115.194 ± 0.001° |
| γ | 90° |
| Cell volume | 1677.59 ± 0.03 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0656 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
7203440.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. |
7203440.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. |
7203440.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203440.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203440.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203440.cif |
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Users of the data should acknowledge the original authors of the
structural data.