Information card for entry 2207351

Structure parameters

• Common name: Validoxylamine hydrochloride dihydrate
• Chemical name: (+)-(Z)-(1S,2S,3S,4R,1'S,2'S,3'S,4'R,5'R)-2,3,4-Trihydroxy-5-(hydroxymethyl)- N-[2',3',4'-trihydroxy-5'-(hydroxymethyl)cyclohex-1'-yl]cyclohex-5-en-1-aminium chloride dihydrate
• Formula: C14 H30 Cl N O10
• Calculated formula: C14 H30 Cl N O10
• Title of publication: (+)-(<i>Z</i>)-(1<i>S</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>,1'<i>S</i>,2'<i>S</i>,3'<i>S</i>,4'<i>R</i>,5'<i>R</i>)-2,3,4-Trihydroxy-5-(hydroxymethyl)-<i>N</i>-[2',3',4'-trihydroxy-5'-(hydroxymethyl)cyclohex-1'-yl]cyclohex-5-en-1-aminium chloride dihydrate
• Authors of publication: Chang, Hong-Jie; Feng, Xiao-Long; Zhu, Jia-Rong; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3839 - o3841
• a: 7.9421 ± 0.0003 Å
• b: 7.9421 Å
• c: 29.028 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1831 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes