Information card for entry 2004023

Structure parameters

• Chemical name: Ethyl-6,7-bis(trifluoromethyl)isocumarin-3-carboxylate
• Formula: C14 H8 F6 O4
• Calculated formula: C14 H8 F6 O4
• SMILES: CCOC(=O)c1cc2cc(c(cc2c(=O)o1)C(F)(F)F)C(F)(F)F
• Title of publication: Ethyl 6,7-Bis(trifluoromethyl)isocoumarin-3-carboxylate: Formed by a Novel Diels‒Alder Cycloaddition Involving Two Different α,β-Unsaturated Esters
• Authors of publication: Abubakar, A. B.; Pritchard, R. G.; Suliman, N. N. E.; Tipping, A. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2100 - 2102
• a: 27.511 ± 0.005 Å
• b: 6.666 ± 0.003 Å
• c: 17.351 ± 0.003 Å
• α: 90°
• β: 115.3 ± 0.03°
• γ: 90°
• Cell volume: 2876.8 ± 1.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.042
• Goodness-of-fit parameter for significantly intense reflections: 1.93
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No