Information card for entry 2230654

Structure parameters

• Chemical name: (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methanol
• Formula: C12 H17 N O3
• Calculated formula: C12 H17 N O3
• SMILES: OC[C@@H]1NCCc2c1cc(OC)c(c2)OC
• Title of publication: Orthorhombic polymorph of (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methanol
• Authors of publication: Elkhamlichi, Aouicha; Lachkar, Mohammed; El Bali, Brahim; Dusek, Michal; Fejfarova, Karla
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1734 - o1735
• a: 8.9917 ± 0.0011 Å
• b: 13.4769 ± 0.0012 Å
• c: 18.576 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2251 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0731
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes