Information card for entry 7153871

Structure parameters

• Formula: C26 H17 F2 N O4
• Calculated formula: C26 H17 F2 N O4
• SMILES: Fc1c(N2C(=O)[C@@H]3[C@@H]([C@H]4c5c([C@@H]3C=C4)c(c3c(c5)cccc3)C(=O)OC)C2=O)c(F)ccc1.Fc1c(N2C(=O)[C@H]3[C@H]([C@@H]4c5c([C@H]3C=C4)c(c3c(c5)cccc3)C(=O)OC)C2=O)c(F)ccc1
• 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: 9.309 ± 0.002 Å
• b: 9.593 ± 0.002 Å
• c: 12.074 ± 0.003 Å
• α: 76.314 ± 0.01°
• β: 76.794 ± 0.01°
• γ: 79.813 ± 0.01°
• Cell volume: 1011.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No