Information card for entry 2203522

Structure parameters

• Common name: Kadsuranin
• Chemical name: 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7- dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxole
• Formula: C23 H28 O6
• Calculated formula: C23 H28 O6
• SMILES: O(c1c2OCOc2cc2C[C@H]([C@H](Cc3cc(OC)c(OC)c(OC)c3c12)C)C)C.O(c1c2OCOc2cc2C[C@@H]([C@@H](Cc3cc(OC)c(OC)c(OC)c3c12)C)C)C
• Title of publication: Kadsuranin: a lignan from the fruit of <i>Schisandra chinensis</i>
• Authors of publication: Wang, Li-Wei; Chen, Tao; Sun, Hong-Xiang; Xiong, Yi; Zhao, Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o513 - o514
• a: 10.5346 ± 0.0007 Å
• b: 10.9409 ± 0.0007 Å
• c: 11.0568 ± 0.0007 Å
• α: 83.315 ± 0.002°
• β: 70.256 ± 0.003°
• γ: 63.245 ± 0.002°
• Cell volume: 1070.09 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes