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Information card for entry 4026732
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| Coordinates | 4026732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | rac-(RS,RS)-2-(1-(3,4-dichlorophenyl)-3-methylbutyl)piperidinium chloride Monohydrate |
|---|---|
| Formula | C35 H52 Cl6 N2 O2 |
| Calculated formula | C17 H26 Cl3 N O |
| SMILES | [NH+]1(C)[C@@H](CCCC1)[C@@H](c1cc(Cl)c(Cl)cc1)CC(C)C.[NH+]1(C)[C@H](CCCC1)[C@H](c1cc(Cl)c(Cl)cc1)CC(C)C.[Cl-].[Cl-].O.O |
| 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 | 37.226 ± 0.019 Å |
| b | 8.122 ± 0.004 Å |
| c | 27.186 ± 0.013 Å |
| α | 90° |
| β | 109.884 ± 0.012° |
| γ | 90° |
| Cell volume | 7730 ± 7 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1755 |
| Residual factor for significantly intense reflections | 0.0909 |
| Weighted residual factors for significantly intense reflections | 0.215 |
| Weighted residual factors for all reflections included in the refinement | 0.2488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178446 (current) | 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. |
4026732.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026732.cif |
| 40807 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026732 via cif-deposit CGI script. |
4026732.cif |
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