Information card for entry 7121226

Structure parameters

• Formula: C21 H17 F6 N O2
• Calculated formula: C21 H17 F6 N O2
• SMILES: FC(F)(F)C12[C@H]3O[C@]4(CN(C[C@@]5(O[C@@H]1C=C5)C24C(F)(F)F)Cc1ccccc1)C=C3
• Title of publication: Diels-Alder reactions between hexafluoro-2-butyne and bis-furyl dienes: kinetic versus thermodynamic control.
• Authors of publication: Borisova, Kseniya K.; Nikitina, Eugeniya V.; Novikov, Roman A.; Khrustalev, Victor N.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Kuznetsov, Maxim L.; Zaytsev, Vladimir P.; Varlamov, Alexey V.; Zubkov, Fedor I.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 23
• Pages of publication: 2850 - 2853
• a: 9.0952 ± 0.0018 Å
• b: 10.01 ± 0.002 Å
• c: 10.595 ± 0.002 Å
• α: 95.63 ± 0.03°
• β: 93.85 ± 0.03°
• γ: 103.51 ± 0.03°
• Cell volume: 929.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No