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Information card for entry 4500627
Preview
| Coordinates | 4500627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H21 N O6 S |
|---|---|
| Calculated formula | C11 H21 N O6 S |
| SMILES | O.S(=O)(=O)([O-])O.O[C@H](c1ccccc1)[C@@H]([NH+](C)C)C.O.S(=O)(=O)([O-])O.O[C@@H](c1ccccc1)[C@H]([NH+](C)C)C |
| Title of publication | Density and Stability Differences Between Enantiopure and Racemic Salts: Construction and Structural Analysis of a Systematic Series of Crystalline Salt Forms of Methylephedrine |
| Authors of publication | Kennedy, Alan R.; Morrison, Catriona A.; Briggs, Naomi E. B.; Arbuckle, William |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 5 |
| Pages of publication | 1821 |
| a | 5.8927 ± 0.0002 Å |
| b | 17.3398 ± 0.0005 Å |
| c | 13.7513 ± 0.0004 Å |
| α | 90° |
| β | 95.424 ± 0.002° |
| γ | 90° |
| Cell volume | 1398.79 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0713 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4500627.cif |
| 179537 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/06. |
4500627.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500627.cif |
| 34567 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500610, 4500611, 4500612, 4500613, 4500614, 4500615, 4500616, 4500617, 4500618, 4500619, 4500620, 4500621, 4500622, 4500623, 4500624, 4500625, 4500626, 4500627, 4500628, 4500629, 4500630, 4500631, 4500632, 4500633, 4500634, 4500635, 4500636, 4500637, 4500638, 4500639, 4500640, 4500641, 4500642, 4500643, 4500644, 4500645, 4500646 via cif-deposit CGI script. |
4500627.cif |
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Users of the data should acknowledge the original authors of the
structural data.