Information card for entry 2020550

Structure parameters

• Chemical name: 2-(2-Hydroxyethyl)-1-(2-hydroxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• Formula: C19 H23 N O4
• Calculated formula: C19 H23 N O4
• SMILES: O(c1cc2CCN(C(c2cc1OC)c1c(O)cccc1)CCO)C
• Title of publication: Synthesis of 2-(2-hydroxyethyl)-1-(2-hydroxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline and pseudosymmetry in its crystal structure
• Authors of publication: Turgunov, Kambarali K.; Zhurakulov, Sherzod N.; Englert, Ulli; Vinogradova, Valentina I.; Tashkhodjaev, Bakhodir
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• a: 7.429 ± 0.002 Å
• b: 14.535 ± 0.004 Å
• c: 15.675 ± 0.004 Å
• α: 97.575 ± 0.005°
• β: 98.902 ± 0.005°
• γ: 92.28 ± 0.005°
• Cell volume: 1654.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes