Information card for entry 4037578

Structure parameters

• Formula: C25 H21 F3 N2 O
• Calculated formula: C25 H21 F3 N2 O
• SMILES: FC(F)(F)[C@]1(n2c3ccccc3c(c2c2ccccc2N1)C)c1ccccc1.O=C(OCC)C
• Title of publication: Chiral Phosphoric Acid-Catalyzed Synthesis of Fluorinated 5,6-Dihydroindolo[1,2- c]quinazolines with Quaternary Stereocenters.
• Authors of publication: Wang, Xin-Wei; Chen, Mu-Wang; Wu, Bo; Wang, Baomin; Zhou, Yong-Gui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 8300 - 8308
• a: 9.9188 ± 0.0002 Å
• b: 9.9188 ± 0.0002 Å
• c: 74.552 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6352 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No