Information card for entry 2100474

Structure parameters

• Chemical name: (1R, 2S)-(-)-ephedrine dihydrogen phosphate
• Formula: C10 H18 N O5 P
• Calculated formula: C10 H18 N O5 P
• SMILES: c1ccccc1[C@H]([C@H](C)[NH2+]C)O.P(=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: 14.6992 ± 0.001 Å
• b: 5.6433 ± 0.0004 Å
• c: 15.2432 ± 0.0014 Å
• α: 90°
• β: 97.333 ± 0.003°
• γ: 90°
• Cell volume: 1254.11 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No