Information card for entry 1546644

Structure parameters

• Chemical name: Methyl 2-{[(6<i>S*</i>,7<i>R*</i>,8<i>S*</i>)-7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate
• Formula: C23 H23 Cl N2 O4 S
• Calculated formula: C23 H23 Cl N2 O4 S
• SMILES: Clc1ccc([C@@H]2[C@H]([C@@](O)(Cc3c2c(nc(SCC(=O)OC)c3C#N)C)C)C(=O)C)cc1.Clc1ccc([C@H]2[C@@H]([C@](O)(Cc3c2c(nc(SCC(=O)OC)c3C#N)C)C)C(=O)C)cc1
• Title of publication: Methyl 2-{[(6<i>S*</i>,7<i>R*</i>,8<i>S*</i>)-7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate
• Authors of publication: Mague, Joel T.; Al-Taifi, Elham A.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: x170868
• a: 27.4679 ± 0.0006 Å
• b: 9.5818 ± 0.0002 Å
• c: 20.2584 ± 0.0005 Å
• α: 90°
• β: 117.398 ± 0.001°
• γ: 90°
• Cell volume: 4733.78 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes