Information card for entry 2020925

Structure parameters

• Chemical name: 3-(2<i>H</i>-1,3-Benzodioxol-5-yl)-6-methoxy-8,8-dimethyl-4<i>H</i>,8<i>H</i>-pyrano[2,3-<i>h</i>]chromen-4-one‒ (2<i>E</i>)-1-(4-{[(2<i>E</i>)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one‒ethanol (2/1/0.13)
• Formula: C69.27 H64.81 O16.14
• Calculated formula: C69.2692 H64.8076 O16.1346
• Title of publication: Deciphering composition and connectivity of a natural product with the assistance of MS and 2D NMR
• Authors of publication: Vinokur, Anastasiya I.; White, Paul B.; Fotsing, Maurice Tagatsing; Arderne, Charmaine; Ndinteh, Derek Tantoh; Vestling, Martha M.; Guzei, Ilia A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 11
• Pages of publication: 994 - 1002
• a: 12.519 ± 0.003 Å
• b: 12.594 ± 0.003 Å
• c: 19.975 ± 0.004 Å
• α: 80.12 ± 0.03°
• β: 89.69 ± 0.03°
• γ: 68.02 ± 0.03°
• Cell volume: 2871.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.102
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes