Information card for entry 1531045

Structure parameters

• Formula: C38.5 H29 Cl O4
• Calculated formula: C38.5 H29 Cl O4
• Title of publication: Chiral phosphine-catalyzed tunable cycloaddition reactions of allenoates with benzofuranone-derived olefins for a highly regio-, diastereo- and enantioselective synthesis of spiro-benzofuranones
• Authors of publication: Wang, De; Wang, Guo-Peng; Sun, Yao-Liang; Zhu, Shou-Fei; Wei, Yin; Zhou, Qi-Lin; Shi, Min
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 7319
• a: 16.8074 ± 0.0019 Å
• b: 10.9989 ± 0.0012 Å
• c: 16.649 ± 0.002 Å
• α: 90°
• β: 92.018 ± 0.003°
• γ: 90°
• Cell volume: 3075.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1527
• 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: Yes
• Has Fobs: No