Information card for entry 2212850

Structure parameters

• Chemical name: (1S,2S)-2-[(3R,4S)-3-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin- 2-yl]cyclohexanol
• Formula: C22 H27 N O
• Calculated formula: C22 H27 N O
• SMILES: C1N([C@@H]([C@H](c2ccccc12)c1ccccc1)C)[C@H]1CCCC[C@@H]1O
• Title of publication: (1<i>S</i>,2<i>S</i>)-2-[(3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl]cyclohexanol
• Authors of publication: Ben Ali, Karim; Chiaroni, Angèle; Bohe, Luis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1719 - o1720
• a: 7.06 ± 0.004 Å
• b: 11.282 ± 0.006 Å
• c: 22.982 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1830.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes