Information card for entry 2010869

Structure parameters

• Chemical name: 2-Isopropyl-4-methyl-4-phenyl-3,4-dihydro-2H-isoquinoline-1-thione
• Formula: C19 H21 N S
• Calculated formula: C19 H21 N S
• SMILES: S=C1N(C(C)C)C[C@@](c2c1cccc2)(C)c1ccccc1
• Title of publication: 2-Isopropyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline-1-thione
• Authors of publication: Hosomi, Hiroyuki; Ohba, Shigeru; Aoyama, Hiromu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: e155 - e155
• a: 11.166 ± 0.001 Å
• b: 13.423 ± 0.001 Å
• c: 10.878 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1630.4 ± 0.2 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes