Information card for entry 4026760

Structure parameters

• Common name: Kuet21
• Chemical name: (8S,9S)-2,15-bis(benzyloxy)- 1,3,8,9,14,16-hexamethoxy- 7,8,9,10-tetrahydrodibenzo[h,j][1,6]dioxacyclododecine- 5,12-dione
• Formula: C38 H40 O12
• Calculated formula: C38 H40 O12
• SMILES: O=C1OC[C@H](OC)[C@@H](OC)COC(=O)c2c(c3c1cc(OC)c(OCc1ccccc1)c3OC)c(OC)c(OCc1ccccc1)c(OC)c2
• Title of publication: Synthesis of Chiral and Modifiable Hexahydroxydiphenoyl Compounds
• Authors of publication: Noriaki Asakura; Shohei Fujimoto; Naoki Michihata; Kentaro Nishii; Hiroshi Imagawa; Hidetoshi Yamada
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9711 - 9719
• a: 12.975 ± 0.0011 Å
• b: 11.1695 ± 0.001 Å
• c: 23.176 ± 0.002 Å
• α: 90°
• β: 91.288 ± 0.001°
• γ: 90°
• Cell volume: 3357.9 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0335
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No