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Information card for entry 7203442
Preview
| Coordinates | 7203442.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-N,N-dimethyl-9-(pyridin-4-yl)-5-(pyridin-4-ylmethylene) -2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-xanthen-4a-amine |
|---|---|
| Formula | C26 H31 N3 O |
| Calculated formula | C26 H31 N3 O |
| SMILES | O1[C@]2(N(C)C)[C@@H](CCCC2)[C@@H](C2=C1C(=C\c1ccncc1)\CCC2)c1ccncc1.O1[C@@]2(N(C)C)[C@H](CCCC2)[C@H](C2=C1C(=C\c1ccncc1)\CCC2)c1ccncc1 |
| 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 | 10.0896 ± 0.0001 Å |
| b | 13.29 ± 0.0002 Å |
| c | 16.6649 ± 0.0003 Å |
| α | 90° |
| β | 103.981 ± 0.001° |
| γ | 90° |
| Cell volume | 2168.41 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0836 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
7203442.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. |
7203442.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203442.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203442.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203442.cif |
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