Information card for entry 2238869

Structure parameters

• Chemical name: <i>N</i>-(Adamantan-1-yl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
• Formula: C20 H26 N2 S
• Calculated formula: C20 H26 N2 S
• SMILES: S=C(N1CCc2ccccc2C1)NC12CC3CC(C1)CC(C2)C3
• Title of publication: <i>N</i>-(Adamantan-1-yl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
• Authors of publication: El-Emam, Ali A.; Al-Abdullah, Ebtehal S.; Al-Tuwaijri, Hanaa M.; Chidan Kumar, C. S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1815
• a: 19.1707 ± 0.0005 Å
• b: 6.4106 ± 0.0002 Å
• c: 14.2838 ± 0.0003 Å
• α: 90°
• β: 103.366 ± 0.002°
• γ: 90°
• Cell volume: 1707.87 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No