Information card for entry 2224367

Structure parameters

• Chemical name: (<i>R</i>)-1-[(<i>S</i>)-(3-Cyanothiomorpholino)carbonyl]-2-methylpropylaminium chloride dihydrate
• Formula: C10 H22 Cl N3 O3 S
• Calculated formula: C10 H22 Cl N3 O3 S
• Title of publication: (<i>R</i>)-1-[(<i>S</i>)-(3-Cyanothiomorpholino)carbonyl]-2-methylpropylaminium chloride dihydrate
• Authors of publication: Chen, Pengfei; Liu, Lele; Xiao, Junhai; Zhong, Wu; Li, Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3281
• a: 9.6425 ± 0.0019 Å
• b: 6.818 ± 0.0014 Å
• c: 12.082 ± 0.002 Å
• α: 90°
• β: 99.25 ± 0.03°
• γ: 90°
• Cell volume: 784 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes