Information card for entry 2100468

Structure parameters

• Chemical name: (1R, 2S)-(-)-ephedrine hemihydrate
• Formula: C10 H16 N O1.5
• Calculated formula: C10 H16 N O1.5
• SMILES: c1ccccc1[C@H]([C@H](C)NC)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: 7.3639 ± 0.0004 Å
• b: 11.2551 ± 0.0006 Å
• c: 24.1442 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2001.1 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No