Information card for entry 4132012

Structure parameters

• Formula: C10 H13 F12 N O3
• Calculated formula: C10 H13 F12 N O3
• SMILES: FC(F)(F)C(O)C(F)(F)F.FC(F)(F)C([O-])C(F)(F)F.O1CC[NH2+]CC1
• Title of publication: NXS, Morpholine, and HFIP: The Ideal Combination for Biomimetic Haliranium-Induced Polyene Cyclizations.
• Authors of publication: Arnold, Andreas M.; Pöthig, Alexander; Drees, Markus; Gulder, Tanja
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 12
• Pages of publication: 4344 - 4353
• a: 9.5076 ± 0.0011 Å
• b: 9.6913 ± 0.0011 Å
• c: 9.753 ± 0.0011 Å
• α: 103.771 ± 0.005°
• β: 91.642 ± 0.005°
• γ: 113.628 ± 0.004°
• Cell volume: 791.84 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0267
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No