Information card for entry 1504454

Structure parameters

• Chemical name: 4-(4,6-dihydroxy-2-cyclohexenyl)oxy- 6-(hydroxymethyl)cyclohexane-1,2,3-triol
• Formula: C12 H20 O8
• Calculated formula: C12 H20 O8
• SMILES: O([C@@H]1C=C[C@@H](O)C[C@@H]1O)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
• Title of publication: Itosides J-N from Itoa orientalis and structure - anti-COX-2 activity relationship of phenolic glycosides.
• Authors of publication: Chai, Xing Yun; Song, Yue Lin; Xu, Zheng Ren; Shi, Hai Ming; Bai, Chang Cai; Bi, Dan; Wen, Jing; Li, Fei Fei; Tu, Peng Fei
• Journal of publication: Journal of natural products
• Year of publication: 2008
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 814 - 819
• a: 4.899 ± 0.001 Å
• b: 14.244 ± 0.001 Å
• c: 10.241 ± 0.001 Å
• α: 90°
• β: 92.81 ± 0.01°
• γ: 90°
• Cell volume: 713.77 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No