Information card for entry 2100460

Structure parameters

• Chemical name: (1R, 2S)-(-)-ephedrine acetate
• Formula: C24 H38 N2 O6
• Calculated formula: C24 H38 N2 O6
• SMILES: c1ccccc1[C@@H]([C@@H](C)[NH2+]C)O.C(=O)(C)[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: 5.9642 ± 0.0001 Å
• b: 10.4125 ± 0.0002 Å
• c: 11.7403 ± 0.0004 Å
• α: 108.175 ± 0.001°
• β: 104.56 ± 0.001°
• γ: 104.087 ± 0.002°
• Cell volume: 628.08 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No