Information card for entry 2100391

Structure parameters

• Common name: N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide
• Chemical name: N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide & (3S)-2-benzyl-d~7~-3-phenyl-d~5~-2-azaspiro[3.5]nonane-3,5-d~2~-1-thione
• Formula: C21 H9 D14 N S
• Calculated formula: C21 H23 N S
• Title of publication: Neutron diffraction analysis of deuterium transfer in chiral β-thiolactam formation in the crystalline state
• Authors of publication: Hosoya, Takaaki; Uekusa, Hidehiro; Ohashi, Yuji; Ohhara, Takashi; Tanaka, Ichiro; Niimura, Nobuo
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: 153 - 160
• a: 8.7075 ± 0.0005 Å
• b: 10.2068 ± 0.0006 Å
• c: 10.0908 ± 0.0009 Å
• α: 90°
• β: 99.909 ± 0.003°
• γ: 90°
• Cell volume: 883.45 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No