Information card for entry 2100462

Structure parameters

• Chemical name: (1R, 2S)-(-)-ephedrine besylate
• Formula: C16 H21 N O4 S
• Calculated formula: C16 H21 N O4 S
• SMILES: c1ccccc1[C@H]([C@H](C)[NH2+]C)O.c1ccccc1S(=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: 5.7214 ± 0.0003 Å
• b: 20.8336 ± 0.0011 Å
• c: 6.9188 ± 0.0005 Å
• α: 90°
• β: 98.409 ± 0.002°
• γ: 90°
• Cell volume: 815.84 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No