Information card for entry 4026156

Structure parameters

• Formula: C36 H48 O9
• Calculated formula: C36 H48 O9
• SMILES: O(c1c(cc(OC)c(OC)c1)/C=C(C)/[C@@H](c1c(OC)cc(OC)c(OC)c1)[C@@H](C)[C@H](c1c(OC)cc(OC)c(OC)c1)CC)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: 10.969 ± 0.007 Å
• b: 8.042 ± 0.008 Å
• c: 19.434 ± 0.012 Å
• α: 90°
• β: 95.39 ± 0.01°
• γ: 90°
• Cell volume: 1707 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No