Information card for entry 2225247

Structure parameters

• Common name: α-noscapine
• Chemical name: (3<i>R</i>*,5'<i>S</i>*)-6,7-Dimethoxy-3-(4'-methoxy-6'-methyl-5',6',7',8'- tetrahydro-1,3-dioxolo[4,5-<i>g</i>]isoquinolin-5'-yl)isobenzofuran- 1(3<i>H</i>)-one
• Formula: C22 H23 N O7
• Calculated formula: C22 H23 N O7
• SMILES: COc1c2OCOc2cc2c1[C@H](N(CC2)C)[C@@H]1OC(c2c1ccc(OC)c2OC)=O.COc1c2OCOc2cc2c1[C@@H](N(CC2)C)[C@H]1OC(c2c1ccc(OC)c2OC)=O
• Title of publication: (3<i>R</i>*,5'<i>S</i>*)-6,7-Dimethoxy-3-(4'-methoxy-6'-methyl-5',6',7',8'-tetrahydro-1,3-dioxolo[4,5-<i>g</i>]isoquinolin-5'-yl)isobenzofuran-1(3<i>H</i>)-one (racemic α-noscapine)
• Authors of publication: von Langermann, Jan; Lorenz, Heike; Boehm, Oliver; Flemming, Anke; Bernsdorf, Arne; Köckerling, Martin; Schinzer, Dieter; Seidel-Morgenstern, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o570
• a: 15.5242 ± 0.0008 Å
• b: 9.3581 ± 0.0005 Å
• c: 13.2801 ± 0.0007 Å
• α: 90°
• β: 95.781 ± 0.002°
• γ: 90°
• Cell volume: 1919.48 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes