Information card for entry 2001179

Structure parameters

• Chemical name: (±)(1R,2S,3R,6S,7R,8S,13R)-9-[(phenylacetoxy)ethyl]-10-trifluoromethyl- 11,12-dioxatetracyclo [6.2.1.1.^3,6^0^2,7^]deca-4,9-diene
• Formula: C21 H19 F3 O4
• Calculated formula: C21 H19 F3 O4
• SMILES: FC(F)(F)C1=C([C@H]2O[C@@H]1[C@@H]1[C@H]3O[C@H](C=C3)[C@H]21)[C@H](OC(=O)Cc1ccccc1)C.FC(F)(F)C1=C([C@@H]2O[C@H]1[C@H]1[C@@H]3O[C@@H](C=C3)[C@@H]21)[C@@H](OC(=O)Cc1ccccc1)C
• Title of publication: Two diastereoisomers of 1-(10-trifluoromethyl-11,12-dioxatetracyclo[6.2.1.1^3,6^.0^2,7^]dodeca-4,9-dien-9-yl)ethyl phenylacetate, C~21~H~19~F~3~O~4~: members of a series of adducts generated by repeated Diels–Alder cycloaddition of furan to 5,5,5-trifluoropent-3-yn-2-yl phenylacetate
• Authors of publication: Barlow, M. G.; Pritchard, R. G.; Tajammal, S.; Tipping, A. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 12
• Pages of publication: 2151 - 2153
• a: 5.707 ± 0.001 Å
• b: 10.227 ± 0.002 Å
• c: 16.625 ± 0.002 Å
• α: 80.48 ± 0.01°
• β: 87.25 ± 0.01°
• γ: 74.5 ± 0.01°
• Cell volume: 922.2 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0298
• Goodness-of-fit parameter for significantly intense reflections: 1.734
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No