Information card for entry 2243725

Structure parameters

• Chemical name: 2-[(7-Acetyl-4-cyano-6-hydroxy-1,6-dimethyl-8-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-<i>N</i>-phenylacetamide
• Formula: C28 H27 N3 O3 S
• Calculated formula: C28 H27 N3 O3 S
• SMILES: S(c1nc(c2[C@H]([C@@H]([C@](O)(Cc2c1C#N)C)C(=O)C)c1ccccc1)C)CC(=O)Nc1ccccc1.S(c1nc(c2[C@@H]([C@H]([C@@](O)(Cc2c1C#N)C)C(=O)C)c1ccccc1)C)CC(=O)Nc1ccccc1
• Title of publication: Crystallographic and spectroscopic characterization of 2-[(7-acetyl-4-cyano-6-hydroxy-1,6-dimethyl-8-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-<i>N</i>-phenylacetamide
• Authors of publication: Al-Taifi, Elham A.; Maraei, Islam S.; Bakhite, Etify A.; Demirtas, Güneş; Mague, Joel. T.; Mohamed, Shaaban K.; Ramli, Youssef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 121 - 125
• a: 12.0487 ± 0.0004 Å
• b: 13.9821 ± 0.0005 Å
• c: 15.0239 ± 0.0005 Å
• α: 90°
• β: 106.606 ± 0.001°
• γ: 90°
• Cell volume: 2425.46 ± 0.14 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: 0.0354
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes