Information card for entry 2243840

Structure parameters

• Chemical name: 2-{[7-Acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-<i>N</i>-phenylacetamide
• Formula: C29 H29 N3 O4 S
• Calculated formula: C29 H29 N3 O4 S
• SMILES: S(c1nc(c2[C@H]([C@@H]([C@](O)(Cc2c1C#N)C)C(=O)C)c1ccc(OC)cc1)C)CC(=O)Nc1ccccc1.S(c1nc(c2[C@@H]([C@H]([C@@](O)(Cc2c1C#N)C)C(=O)C)c1ccc(OC)cc1)C)CC(=O)Nc1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-<i>N</i>-phenylacetamide
• Authors of publication: Sayed, Eman M.; Hassanien, Reda; Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Farhan, Nasser; Bakhite, Etify A.; Al-Waleedy, Safiyyah A. H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 663 - 667
• a: 8.4506 ± 0.0016 Å
• b: 23.112 ± 0.005 Å
• c: 13.601 ± 0.003 Å
• α: 90°
• β: 99.021 ± 0.003°
• γ: 90°
• Cell volume: 2623.6 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes