Information card for entry 7061769

Structure parameters

• Formula: C34 H36 O13
• Calculated formula: C34 H36 O13
• SMILES: O1[C@@]23O[C@H]4[C@@]51[C@H]([C@H](O[C@@H]4C)C)C(=O)c1c([C@]5(O)c4c3c(C(=O)C3=C2[C@H](O)[C@H](O[C@@H]3C)C)c(O)cc4OC)cc(OC)cc1O.O(C(=O)C)CC
• Title of publication: Base-induced isomerization of red uroleuconaphins revisited: characterization and absolute stereochemistry of the yellow aphid pigments uroleuconaphins A2 and B2
• Authors of publication: Ozakai, Chiharu; Kitamura, Kei; Horikawa, Mitsuyo; Tsunoda, Tetsuto; Kaku, Hiroto
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 34
• Pages of publication: 16256 - 16259
• a: 11.4954 ± 0.0007 Å
• b: 20.8647 ± 0.0013 Å
• c: 13.5984 ± 0.0009 Å
• α: 90°
• β: 110.359 ± 0.001°
• γ: 90°
• Cell volume: 3057.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0475
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No