Information card for entry 1551703

Structure parameters

• Chemical name: 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2- (4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
• Formula: C22 H26 O15
• Calculated formula: C22 H26 O15
• SMILES: c1(cc(O)cc2OC(=C(C(=O)c12)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)c1cc(OC)c(O)cc1)O.O.O.O
• Title of publication: Crystal Structure of 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one trihydrate
• Authors of publication: ANTHAL, Sumati; ROY, Rajiv; GUPTA, Vivek K.; BRAHMACHARI, Goutam; JASH, Shyamal K.; MANDAL, Lalan C.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2012
• Journal volume: 28
• Pages of publication: 15
• a: 24.2721 ± 0.0009 Å
• b: 11.6227 ± 0.0004 Å
• c: 9.3193 ± 0.0004 Å
• α: 90°
• β: 107.489 ± 0.004°
• γ: 90°
• Cell volume: 2507.51 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No