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Information card for entry 7213167
Preview
| Coordinates | 7213167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(tropan-3-yl)-1-para-methoxyphenyl-1-ethanone hydrochloride |
|---|---|
| Formula | C17 H24 Cl N O2 |
| Calculated formula | C17 H24 Cl N O2 |
| SMILES | [Cl-].O=C(CC1C[C@@H]2[NH+]([C@H](C1)CC2)C)c1ccc(OC)cc1 |
| Title of publication | The synthesis, conformation and antimuscarinic properties of ketone analogues of tropane esters |
| Authors of publication | Tavasli, Mustafa; O’Hagan, David; Batsanov, Andrei S.; Foxon, Graham R.; Halliwell, Robert F.; Howard, Judith A. K. |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 1999 |
| Journal issue | 23 |
| Pages of publication | 3455 |
| a | 6.341 ± 0.001 Å |
| b | 11.558 ± 0.001 Å |
| c | 21.415 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1569.5 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7213167.cif |
| 180462 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/31. |
7213167.cif |
| 132627 | 2015-03-03 | cif/ (antanas@koala.ibt.lt) Removing unrecognised tags from CIFs in range 4/ and range 7/. |
7213167.cif |
| 95790 | 2014-01-28 | cif/ Adding structures of 7213167 via cif-deposit CGI script. |
7213167.cif |
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