Information card for entry 2100390

Structure parameters

• Common name: N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide
• Chemical name: N,N-di(benzyl-d~7~)-1-cyclohexenecarbothioamide
• Formula: C21 H9 D14 N S
• Calculated formula: C21 H23 N S
• SMILES: S=C(N(Cc1ccccc1)Cc1ccccc1)C1=CCCCC1
• 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: 8.5992 ± 0.0007 Å
• b: 10.1263 ± 0.0007 Å
• c: 10.0412 ± 0.0007 Å
• α: 90°
• β: 98.364 ± 0.004°
• γ: 90°
• Cell volume: 865.07 ± 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: 0.0278
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No