Information card for entry 2219422

Structure parameters

• Common name: none
• Chemical name: (±)-Ethyl 6,7-dimethoxy-1-(1<i>H</i>-pyrrol-2-yl)-1,2,3,4-tetrahydroisoquinoline- 2-carboxylate
• Formula: C18 H22 N2 O4
• Calculated formula: C18 H22 N2 O4
• SMILES: O(c1c(OC)cc2c(C(N(C(=O)OCC)CC2)c2ccc[nH]2)c1)C
• Title of publication: (±)-Ethyl 6,7-dimethoxy-1-(1<i>H</i>-pyrrol-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• Authors of publication: Nikolova, Rosica Petrova; Kolev, Tsonko; Statkova-Abeghe, Stela M.; Shivachev, Boris Lubomirov
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1796
• a: 8.403 ± 0.003 Å
• b: 17.046 ± 0.003 Å
• c: 11.6486 ± 0.0013 Å
• α: 90°
• β: 95.26 ± 0.013°
• γ: 90°
• Cell volume: 1661.5 ± 0.7 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 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: 0.1505
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes