Information card for entry 4024344

Structure parameters

• Chemical name: methyl 2,4-dimethyl-1,3-dioxo-7-(trifluoromethyl)-2,3,3a,4,9,9a- hexahydro-1H-benzo[f]isoindole-4-carboxylate
• Formula: C17 H16 F3 N O4
• Calculated formula: C17 H16 F3 N O4
• SMILES: FC(F)(F)c1cc2c(cc1)[C@](C(=O)OC)(C)[C@H]1[C@@H](C2)C(=O)N(C1=O)C.FC(F)(F)c1cc2c(cc1)[C@@](C(=O)OC)(C)[C@@H]1[C@H](C2)C(=O)N(C1=O)C
• Title of publication: Cycloadditions of 1,1-Disubstituted Benzocyclobutenes Obtained by C(sp3)-H Activation
• Authors of publication: Manon Chaumontet; Pascal Retailleau; Olivier Baudoin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1774 - 1776
• a: 25.902 ± 0.004 Å
• b: 28.819 ± 0.004 Å
• c: 8.794 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6564 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No