Information card for entry 7153870

Structure parameters

• Formula: C26 H14 F5 N O4
• Calculated formula: C26 H14 F5 N O4
• SMILES: Fc1c(N2C(=O)[C@@H]3[C@@H](C4c5c(C3(c3c4cccc3)C(=O)OC)cccc5)C2=O)c(F)c(F)c(F)c1F.Fc1c(N2C(=O)[C@H]3[C@H](C4c5c(C3(c3c4cccc3)C(=O)OC)cccc5)C2=O)c(F)c(F)c(F)c1F
• Title of publication: Unusual regio- and stereo-selectivity in Diels-Alder reactions between bulky N-phenylmaleimides and anthracene derivatives.
• Authors of publication: Chen, Hao; Yao, Erdong; Xu, Chi; Meng, Xiao; Ma, Yuguo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 28
• Pages of publication: 5102 - 5107
• a: 12.761 ± 0.003 Å
• b: 20.483 ± 0.004 Å
• c: 8.2482 ± 0.0015 Å
• α: 90°
• β: 98.692 ± 0.003°
• γ: 90°
• Cell volume: 2131.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No