Information card for entry 2100476

Structure parameters

• Chemical name: (1R, 2S)-(-)-ephedrine L-(+)-tartrate monohydrate
• Formula: C14 H23 N O8
• Calculated formula: C14 H23 N O8
• SMILES: c1ccccc1[C@H]([C@H](C)[NH2+]C)O.C(=O)([C@@H]([C@H](C(=O)O)O)O)[O-].O
• Title of publication: 17 salts of ephedrine: crystal structures and packing analysis
• Authors of publication: Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: 498 - 505
• a: 6.622 ± 0.0002 Å
• b: 7.462 ± 0.0003 Å
• c: 33.216 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1641.31 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0676
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No