Information card for entry 2010133

Structure parameters

• Chemical name: 6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl-(1',2',3',4'-tetraacetoxy)- butane-2-oxide
• Formula: C23 H29 N O11
• Calculated formula: C23 H30 N O11
• SMILES: O=N1=C(c2cc(OC)c(OC)cc2CC1)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C
• Title of publication: Enantioselective synthesis of isoquinoline alkaloids from simple sugar. II. Structure of 1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1,2,3,4-butanetetrayl tetraacetate <i>N</i>-oxide
• Authors of publication: Czarnocki, Zbigniew; Maurin, Jan K.; Winnicka-Maurin, Małgorzata
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1779 - 1781
• a: 12.923 ± 0.002 Å
• b: 7.5697 ± 0.0011 Å
• c: 13.743 ± 0.002 Å
• α: 90°
• β: 113.749 ± 0.012°
• γ: 90°
• Cell volume: 1230.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections: 0.1471
• Weighted residual factors for significantly intense reflections: 0.1439
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.043
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No