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Information card for entry 7203441
Preview
| Coordinates | 7203441.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-N,N-dimethyl-9-(naphthalen-1-yl)-5-(naphthalen-2-ylmethylene) -2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-xanthen-4a-amine hydrochloride salt |
|---|---|
| Formula | C36 H38 Cl N O |
| Calculated formula | C36 H38 Cl N O |
| SMILES | [Cl-].O1[C@]2([NH+](C)C)[C@H]([C@@H](C3=C1/C(=C/c1c4ccccc4ccc1)CCC3)c1c3ccccc3ccc1)CCCC2.[Cl-].O1[C@@]2([NH+](C)C)[C@@H]([C@H](C3=C1/C(=C/c1c4ccccc4ccc1)CCC3)c1c3ccccc3ccc1)CCCC2 |
| 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 | 11.5683 ± 0.0004 Å |
| b | 12.3023 ± 0.0004 Å |
| c | 13.6088 ± 0.0005 Å |
| α | 98.825 ± 0.001° |
| β | 110.125 ± 0.002° |
| γ | 111.483 ± 0.002° |
| Cell volume | 1603.3 ± 0.11 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1809 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1623 |
| Weighted residual factors for all reflections included in the refinement | 0.2063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| 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. |
7203441.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. |
7203441.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203441.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203441.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203441.cif |
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Users of the data should acknowledge the original authors of the
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