Information card for entry 1555351

Structure parameters

• Formula: C25 H22 O6
• Calculated formula: C25 H22 O6
• SMILES: c1(ccccc1)c1c(c(c(c(c2ccccc2)c1)C(=O)OC)C(=O)OC)C(=O)OCC
• Title of publication: Transition-Metal-Free Multicomponent Benzannulation Reactions for the Construction of Polysubstituted Benzene Derivatives.
• Authors of publication: Shu, Wen-Ming; Zheng, Kai-Lu; Ma, Jun-Rui; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5216 - 5219
• a: 10.167 ± 0.0017 Å
• b: 11.5366 ± 0.0019 Å
• c: 11.951 ± 0.002 Å
• α: 68.165 ± 0.002°
• β: 67.543 ± 0.002°
• γ: 79.903 ± 0.003°
• Cell volume: 1201.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No