Information card for entry 2243269

Structure parameters

• Chemical name: 2-Methyl-1,2,3,4-tetrahydroisoquinoline trihydrate
• Formula: C10 H19 N O3
• Calculated formula: C10 H19 N O3
• SMILES: O.O.O.N1(C)CCc2c(C1)cccc2
• Title of publication: Crystal structure of 2-methyl-1,2,3,4-tetrahydroisoquinoline trihydrate
• Authors of publication: Langenohl, Felix; Otte, Felix; Strohmann, Carsten
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 298 - 302
• a: 16.1791 ± 0.0019 Å
• b: 5.9209 ± 0.0006 Å
• c: 12.5007 ± 0.0014 Å
• α: 90°
• β: 106.093 ± 0.005°
• γ: 90°
• Cell volume: 1150.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes