Information card for entry 2243809

Structure parameters

• Chemical name: 2-{[7-Acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-<i>N</i>-(4-chlorophenyl)acetamide
• Formula: C28 H25 Cl2 N3 O3 S
• Calculated formula: C28 H25 Cl2 N3 O3 S
• SMILES: Clc1ccc([C@@H]2[C@H]([C@@](O)(Cc3c(c(SCC(=O)Nc4ccc(Cl)cc4)nc(c23)C)C#N)C)C(=O)C)cc1.Clc1ccc([C@H]2[C@@H]([C@](O)(Cc3c(c(SCC(=O)Nc4ccc(Cl)cc4)nc(c23)C)C#N)C)C(=O)C)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-<i>N</i>-(4-chlorophenyl)acetamide
• Authors of publication: Akkurt, Mehmet; Marae, Islam S.; Mague, Joel T.; Mohamed, Shaaban K.; Bakhite, Etify A.; Al-Waleedy, Safiyyah A. H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 527 - 531
• a: 18.2076 ± 0.0008 Å
• b: 14.2859 ± 0.0006 Å
• c: 10.2713 ± 0.0005 Å
• α: 90°
• β: 98.245 ± 0.001°
• γ: 90°
• Cell volume: 2644.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes