Information card for entry 2021760

Structure parameters

• Chemical name: (1<i>S</i>,2<i>R</i>)-2-[(3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1,2-diphenylethanol
• Formula: C30 H29 N O
• Calculated formula: C30 H29 N O
• SMILES: C1N([C@@H]([C@H](c2ccccc12)c1ccccc1)C)[C@@H]([C@@H](O)c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of (1S,2R)-2-[(3R,4S)-3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1,2-diphenylethanol
• Authors of publication: Ben Ali, Karim; Retailleau, Pascal
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1399
• a: 7.3009 ± 0.0008 Å
• b: 11.0552 ± 0.0011 Å
• c: 30.006 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2421.9 ± 0.4 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: 0.0443
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes