Information card for entry 2229073

Structure parameters

• Common name: (-)-Crebanine
• Chemical name: 9,10-dimethoxy-7-methyl-6,7,7a,8-tetrahydro-5<i>H</i>- benzo[<i>g</i>][1,3]benzodioxolo[6,5,4-<i>de</i>]quinoline
• Formula: C20 H21 N O4
• Calculated formula: C20 H21 N O4
• SMILES: COc1c(OC)ccc2c1C[C@H]1N(C)CCc3c1c2c1OCOc1c3
• Title of publication: ({-})-Crebanine
• Authors of publication: Duangthongyou, Tanwawan; Makarasen, Arthit; Techasakul, Supanna; Chimnoi, Nitirat; Siripaisarnpipat, Sutatip
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o402
• a: 4.4029 ± 0.0003 Å
• b: 20.5847 ± 0.0015 Å
• c: 39.612 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3590.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes