Information card for entry 2222340

Structure parameters

• Chemical name: (±)-<i>syn</i>-Isopropyl 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-hydroxy- 3-methyl-2-(prop-1-ynyl)cyclopent-2-enecarboxylate
• Formula: C16 H18 F6 O4
• Calculated formula: C16 H18 F6 O4
• SMILES: FC(F)(F)C(O[C@H]1C(=C([C@@](O)(C1)C(=O)OC(C)C)C#CC)C)C(F)(F)F.FC(F)(F)C(O[C@@H]1C(=C([C@](O)(C1)C(=O)OC(C)C)C#CC)C)C(F)(F)F
• Title of publication: (±)-<i>syn</i>-Isopropyl 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-hydroxy-3-methyl-2-(prop-1-ynyl)cyclopent-2-enecarboxylate
• Authors of publication: Gille, Annika; Schürmann, Markus; Preut, Hans; Hiersemann, Martin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1660
• a: 6.0166 ± 0.0004 Å
• b: 11.9075 ± 0.0006 Å
• c: 13.2798 ± 0.0008 Å
• α: 104.6 ± 0.005°
• β: 91.775 ± 0.005°
• γ: 96.955 ± 0.005°
• Cell volume: 912.03 ± 0.1 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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 all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes