Information card for entry 1545623

Structure parameters

• Chemical name: 7-Acetyl-8-(4-chlorophenyl)-3-ethylsulfanyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• Formula: C22 H23 Cl N2 O2 S
• Calculated formula: C22 H23 Cl N2 O2 S
• SMILES: Clc1ccc([C@H]2[C@@H]([C@](O)(Cc3c2c(nc(SCC)c3C#N)C)C)C(=O)C)cc1.Clc1ccc([C@@H]2[C@H]([C@@](O)(Cc3c2c(nc(SCC)c3C#N)C)C)C(=O)C)cc1
• Title of publication: 7-Acetyl-8-(4-chlorophenyl)-3-ethylsulfanyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: x170390
• a: 9.4083 ± 0.0003 Å
• b: 9.514 ± 0.0003 Å
• c: 12.7168 ± 0.0004 Å
• α: 86.863 ± 0.001°
• β: 79.175 ± 0.001°
• γ: 71.222 ± 0.001°
• Cell volume: 1058.5 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes