Information card for entry 7154979

Structure parameters

• Chemical name: 3 R ,4 R )-Methyl 1-oxo-3-phenyl-3-(trifluoromethyl)isochrom an-4-carboxylate
• Formula: C18 H13 F3 O4
• Calculated formula: C18 H13 F3 O4
• SMILES: FC(F)(F)[C@]1(OC(=O)c2c(cccc2)[C@H]1C(=O)OC)c1ccccc1
• Title of publication: Catalytic formal cycloadditions between anhydrides and ketones: excellent enantio and diastereocontrol, controllable decarboxylation and the formation of adjacent quaternary stereocentres.
• Authors of publication: Cornaggia, Claudio; Gundala, Sivaji; Manoni, Francesco; Gopalasetty, Nagaraju; Connon, Stephen J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3040 - 3046
• a: 9.0807 ± 0.0003 Å
• b: 9.0807 ± 0.0003 Å
• c: 33.7042 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2406.87 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.463
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No