Information card for entry 2108383

Structure parameters

• Formula: C15 H12 O9.5
• Calculated formula: C15 H12 O9.5
• SMILES: O1[C@H]([C@H](O)C(=O)c2c(O)cc(O)cc12)c1cc(O)c(O)cc1.O.O.O
• Title of publication: Taxifolin tubes: crystal engineering and characteristics
• Authors of publication: Terekhov, Roman P.; Selivanova, Irina A.; Tyukavkina, Nonna A.; Shylov, Genadiy V.; Utenishev, Andrey N.; Porozov, Yuri B.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• a: 23.2416 ± 0.0014 Å
• b: 5.2305 ± 0.0003 Å
• c: 25.4061 ± 0.0014 Å
• α: 90°
• β: 102.634 ± 0.005°
• γ: 90°
• Cell volume: 3013.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes