Information card for entry 2217073

Structure parameters

• Chemical name: <i>S</i>-2-(Adamant-1-yl)-4-methylphenyl <i>N</i>,<i>N</i>-dimethylthiocarbamate
• Formula: C20 H27 N O S
• Calculated formula: C20 H27 N O S
• SMILES: S(c1c(cc(cc1)C)C12CC3CC(CC(C1)C3)C2)C(=O)N(C)C
• Title of publication: <i>S</i>-2-(Adamant-1-yl)-4-methylphenyl <i>N</i>,<i>N</i>-dimethylthiocarbamate
• Authors of publication: Huerta, Raúl; Castillo, Ivan; Hernández-Ortega, Simón
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o323 - o323
• a: 6.6161 ± 0.0007 Å
• b: 11.2113 ± 0.0012 Å
• c: 13.2231 ± 0.0014 Å
• α: 101.287 ± 0.002°
• β: 103.753 ± 0.002°
• γ: 103.025 ± 0.002°
• Cell volume: 895.4 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes