Information card for entry 2222914

Structure parameters

• Common name: (R,R)-di-synephrine ether di-hydrogen sulfate
• Chemical name: (<i>R</i>,<i>R</i>)-2,4-bis(4-hydroxyphenyl)-<i>N</i>,<i>N</i>'-dimethyl- 3-oxapentane-1,5-diammonium bis(hydrogen sulfate)
• Formula: C18 H28 N2 O11 S2
• Calculated formula: C18 H28 N2 O11 S2
• Title of publication: (<i>R</i>,<i>R</i>)-Disynephrine ether bis(hydrogen sulfate)
• Authors of publication: Arbuckle, William; Kennedy, Alan R.; Morrison, Catriona A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1768 - o1769
• a: 13.7204 ± 0.0009 Å
• b: 11.5853 ± 0.0005 Å
• c: 7.6579 ± 0.0005 Å
• α: 90°
• β: 116.413 ± 0.008°
• γ: 90°
• Cell volume: 1090.19 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes