Information card for entry 4031532

Structure parameters

• Common name: Trifluormethilamide like-cumeno system
• Formula: C21 H20 F3 N O4
• Calculated formula: C21 H20 F3 N O4
• SMILES: O(c1c(OC)cc2CCN(C3Cc4c(c1c23)c(OC)ccc4)C(=O)C(F)(F)F)C
• Title of publication: Total Syntheses of Aporphine Alkaloids via Benzyne Chemistry: An Approach to the Formation of Aporphine Cores.
• Authors of publication: Rossini, Allan F. C.; Muraca, Ana Carolina A.; Casagrande, Gleison A.; Raminelli, Cristiano
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 10033 - 10040
• a: 8.5712 ± 0.0007 Å
• b: 9.4277 ± 0.0008 Å
• c: 11.6959 ± 0.0009 Å
• α: 102.743 ± 0.002°
• β: 93.346 ± 0.002°
• γ: 96.979 ± 0.002°
• Cell volume: 911.45 ± 0.13 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: 0.0437
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No