Information card for entry 2244019

Structure parameters

• Chemical name: Ethyl 2-{[7-acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate
• Formula: C25 H28 N2 O5 S
• Calculated formula: C25 H28 N2 O5 S
• SMILES: S(c1nc(c2[C@@H]([C@H]([C@@](O)(Cc2c1C#N)C)C(=O)C)c1ccc(OC)cc1)C)CC(=O)OCC.S(c1nc(c2[C@H]([C@@H]([C@](O)(Cc2c1C#N)C)C(=O)C)c1ccc(OC)cc1)C)CC(=O)OCC
• 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}acetic acid ethyl ester
• Authors of publication: Al-Taifi, Elham A.; Marae, Islam S.; El-Ossaily, Yasser A.; Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Bakhite, Etify A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• Pages of publication: 220 - 224
• a: 10.0643 ± 0.0006 Å
• b: 10.3592 ± 0.0007 Å
• c: 12.0685 ± 0.0008 Å
• α: 83.296 ± 0.001°
• β: 80.77 ± 0.001°
• γ: 75.638 ± 0.001°
• Cell volume: 1199.23 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes