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Information card for entry 4026734
Preview
| Coordinates | 4026734.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (RS,RS)-2-(1-(3,4-dichlorophenyl)-3-methylbutyl)-1-methylpiperidinium chloride |
|---|---|
| Formula | C17 H26 Cl3 N |
| Calculated formula | C17 H26 Cl3 N |
| SMILES | [NH+]1(C)[C@H](CCCC1)[C@H](CC(C)C)c1cc(c(cc1)Cl)Cl.[Cl-].[NH+]1(C)[C@@H](CCCC1)[C@@H](CC(C)C)c1cc(c(cc1)Cl)Cl.[Cl-] |
| Title of publication | Solution- and Solid-State Conformations of C(α)-Alkyl Analogues of Methylphenidate (Ritalin) Salts: Avoidance of gauche+gauche- Interactions |
| Authors of publication | Avital Steinberg; Mark Froimowitz; Damon A. Parrish; Jeffrey R. Deschamps; Robert Glaser |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 9239 - 9245 |
| a | 12.72 ± 0.005 Å |
| b | 11.077 ± 0.004 Å |
| c | 13.974 ± 0.006 Å |
| α | 90° |
| β | 112.514 ± 0.01° |
| γ | 90° |
| Cell volume | 1818.9 ± 1.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0926 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1601 |
| Weighted residual factors for all reflections included in the refinement | 0.1757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026734.cif |
| 178446 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67. |
4026734.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026734.cif |
| 40809 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026734 via cif-deposit CGI script. |
4026734.cif |
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