Information card for entry 1518281

Structure parameters

• Common name: Vaticanol B permethyl analog
• Formula: C66 H62 O12
• Calculated formula: C66 H62 O12
• SMILES: O(c1ccc(cc1)[C@@H]1Oc2c3[C@H]1c1c([C@@H](c4ccc(OC)cc4)[C@H]4[C@H](c5ccc(OC)cc5)[C@@H](c5c6[C@H]([C@@H](Oc6cc(OC)c5)c5ccc(OC)cc5)c5cc(OC)cc(OC)c5)c(c34)c(OC)c2)c(OC)cc(OC)c1)C
• Title of publication: Solving the Supply of Resveratrol Tetramers from Papua New Guinean Rainforest Anisoptera Species That Inhibit Bacterial Type III Secretion Systems.
• Authors of publication: Davis, Rohan A.; Beattie, Karren D.; Xu, Min; Yang, Xinzhou; Yin, Sheng; Holla, Harish; Healy, Peter C.; Sykes, Melissa; Shelper, Todd; Avery, Vicky M.; Elofsson, Mikael; Sundin, Charlotta; Quinn, Ronald J.
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 2633 - 2640
• a: 15.5983 ± 0.0006 Å
• b: 12.4215 ± 0.0003 Å
• c: 16.8136 ± 0.0007 Å
• α: 90°
• β: 117.23 ± 0.005°
• γ: 90°
• Cell volume: 2896.7 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No