Information card for entry 4028188

Structure parameters

• Formula: C18 H14 Cl F3 O4
• Calculated formula: C18 H14 Cl F3 O4
• SMILES: [C@]12([C@H]([C@@]1([C@]1(C=C[C@@H]2O1)C)C(=O)c1ccc(cc1)Cl)C(=O)OC)C(F)(F)F.[C@@]12([C@@H]([C@]1([C@@]1(C=C[C@H]2O1)C)C(=O)c1ccc(cc1)Cl)C(=O)OC)C(F)(F)F
• Title of publication: Influence of an Internal Trifluoromethyl Group on the Rhodium(II)-Catalyzed Reactions of Vinyldiazocarbonyl Compounds
• Authors of publication: Valerij A. Nikolaev; Murat B. Supurgibekov; Huw M. L. Davies; Joachim Sieler; Valerija M. Zakharova
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4239 - 4244
• a: 7.14 ± 0.0006 Å
• b: 13.023 ± 0.001 Å
• c: 19.251 ± 0.001 Å
• α: 82.6 ± 0.01°
• β: 81.95 ± 0.01°
• γ: 83.43 ± 0.01°
• Cell volume: 1749.2 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.766
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No