Information card for entry 4026157

Structure parameters

• Formula: C35 H46 O9
• Calculated formula: C35 H46 O9
• SMILES: O(c1c([C@H]2[C@]3([C@H]([C@H]([C@H]([C@@H]2C)c2c(OC)cc(OC)c(OC)c2)C)CC)C=C(OC)C(=O)C=C3OC)cc(OC)c(OC)c1)C.O(c1c([C@@H]2[C@@]3([C@@H]([C@@H]([C@@H]([C@H]2C)c2c(OC)cc(OC)c(OC)c2)C)CC)C=C(OC)C(=O)C=C3OC)cc(OC)c(OC)c1)C
• Title of publication: Glucokinase-Activating Sesquinlignans from the Rhizomes of Acorus tatarinowii Schott
• Authors of publication: Gang Ni; Zhu-Fang Shen; Yang Lu; Ying-Hong Wang; Yan-Bo Tang; Ruo-Yun Chen; Zhi-You Hao; De-Quan Yu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2056 - 2061
• a: 8.792 ± 0.001 Å
• b: 15.306 ± 0.001 Å
• c: 24.545 ± 0.002 Å
• α: 90°
• β: 96.91 ± 0.04°
• γ: 90°
• Cell volume: 3279 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No