Information card for entry 2300392

Structure parameters

• Common name: L-(-)Ephedrine hemihydrate
• Chemical name: (1R,2S)-(-)-2-(N-methylamino)-1-phenylpropan-1-ol hemihydrate
• Formula: C10 H16 N O1.5
• Calculated formula: C10 H16 N O1.5
• SMILES: CN[C@@H]([C@H](c1ccccc1)O)C.O
• Title of publication: A perdeuterated cryoprotectant for neutron studies and a demonstration of its use for neutron powder diffraction onL-(−)-ephedrine hemihydrate
• Authors of publication: Krebs, Frederik C.; Jørgensen, Mikkel; Lebech, Bente; Frydenvang, Karla
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2001
• Journal volume: 34
• Journal issue: 2
• Pages of publication: 203
• a: 7.3188 ± 0.0004 Å
• b: 11.2018 ± 0.0006 Å
• c: 24.0156 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1968.89 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No