Information card for entry 8102794

Structure parameters

• Chemical name: (3S,1'S)-3-(1',2'-dihydroxyethyl)-2,3-dimethyl-tetrahydro-1,2-oxazolium chloride'
• Formula: C7 H16 Cl N O3
• Calculated formula: C7 H16 Cl N O3
• SMILES: [Cl-].[C@]1([NH+](OCC1)C)([C@H](O)CO)C
• Title of publication: Crystal structure of (3S,1'S)-3-(1',2'-dihydroxyethyl)-2,3-dimethyl-tetrahydro-1,2-oxazolium chloride, C7H16ClNO3
• Authors of publication: Wolfgang Frey; Yaser Bathich; Marco Henneböhle; Volker Jäger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 585
• a: 8.1093 ± 0.0006 Å
• b: 9.8455 ± 0.0006 Å
• c: 12.1579 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 970.69 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No