Information card for entry 2230352

Structure parameters

• Common name: 6,7-Dimethoxy-3-methoxycarbonyl-1-(2-methoxyphenyl)-3,4-dihydroisoquinoline 2-oxide
• Chemical name: 6,7-dimethoxy-3-(methoxycarbonyl)-1-(2-methoxyphenyl)- 3,4-dihydroisoquinolin-2-ium-2-olate
• Formula: C20 H21 N O6
• Calculated formula: C20 H21 N O6
• SMILES: O=N1=C(c2cc(OC)c(OC)cc2CC1C(=O)OC)c1ccccc1OC
• Title of publication: 6,7-Dimethoxy-3-methoxycarbonyl-1-(2-methoxyphenyl)-3,4-dihydroisoquinoline 2-oxide
• Authors of publication: Naicker, Tricia; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1352
• a: 5.4765 ± 0.0001 Å
• b: 21.9984 ± 0.0006 Å
• c: 15.0007 ± 0.0004 Å
• α: 90°
• β: 92.774 ± 0.002°
• γ: 90°
• Cell volume: 1805.08 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes