Information card for entry 1565523

Structure parameters

• Chemical name: (1S,3aR,4S,6aS)-4-(6-methoxybenzo[d][1,3]dioxol-5-yl)dihydro-1H,3H-furo[3,4-c]furan-1,6a(6H)-diol
• Formula: C14 H16 O7
• Calculated formula: C14 H16 O7
• SMILES: O1COc2c1cc(c(OC)c2)[C@@H]1OC[C@]2(O)[C@H]1CO[C@H]2O.O1COc2c1cc(c(OC)c2)[C@H]1OC[C@@]2(O)[C@@H]1CO[C@@H]2O
• Title of publication: Total Synthesis and Anti-Tobacco Mosaic Virus Activity of the Furofuran Lignan (±)-Phrymarolin II and Its Analogues.
• Authors of publication: Chi, Yuan; Zhou, Huan; He, Hong-Wei; Ma, Yi-Dan; Li, Bo; Xu, Dan; Gao, Jin-Ming; Xu, Gong
• Journal of publication: Journal of natural products
• Year of publication: 2021
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 2937 - 2944
• a: 20.2746 ± 0.0007 Å
• b: 5.3528 ± 0.0002 Å
• c: 11.9234 ± 0.0004 Å
• α: 90°
• β: 95.579 ± 0.001°
• γ: 90°
• Cell volume: 1287.87 ± 0.08 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 3
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No