Information card for entry 2100469

Structure parameters

• Chemical name: (1R, 2S)-(-)-ephedrine L-(-)-malate
• Formula: C14 H21 N O6
• Calculated formula: C14 H21 N O6
• SMILES: c1ccccc1[C@H]([C@H](C)[NH2+]C)O.C(=O)(C[C@@H](C(=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: 6.1312 ± 0.0006 Å
• b: 9.1719 ± 0.001 Å
• c: 13.7393 ± 0.0017 Å
• α: 90°
• β: 100.909 ± 0.004°
• γ: 90°
• Cell volume: 758.66 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No