Information card for entry 2210008

Structure parameters

• Common name: cavidine
• Chemical name: 8,9-Dimethoxy-6-methyl-6,11,12,14-tetrahydro-6aH-1,3- dioxolo[4,5-h]isoquino[2,1-b]isoquinoline
• Formula: C21 H23 N O4
• Calculated formula: C21 H23 N O4
• SMILES: O1COc2ccc3[C@H]([C@H]4c5cc(c(cc5CCN4Cc3c12)OC)OC)C
• Title of publication: 8,9-Dimethoxy-6-methyl-6,11,12,14-tetrahydro-6a<i>H</i>-1,3-dioxolo[4,5-<i>h</i>]isoquino[2,1-<i>b</i>]isoquinoline
• Authors of publication: Li, Wu; Yang, Lu; Zheng, Qi-Tai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3137 - o3138
• a: 7.74 ± 0.001 Å
• b: 8.232 ± 0.001 Å
• c: 28.499 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1815.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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 all reflections: 0.09
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes