Information card for entry 4034613

Structure parameters

• Formula: C20 H19 F3 N2 O
• Calculated formula: C20 H19 F3 N2 O
• SMILES: FC(F)(F)Cn1c(nc2c(c1=O)cccc2)c1ccc(cc1)C(C)(C)C
• Title of publication: Chemoselective Trifluoroethylation Reactions of Quinazolinones and Identification of Photostability.
• Authors of publication: Maiti, Saikat; Kim, Jaeshin; Park, Jae-Heon; Nam, Dongsik; Lee, Jae Bin; Kim, Ye-Jin; Kee, Jung-Min; Seo, Jeong Kon; Myung, Kyungjae; Rohde, Jan-Uwe; Choe, Wonyoung; Kwon, Oh-Hoon; Hong, Sung You
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6737 - 6751
• a: 12.18 ± 0.002 Å
• b: 13.002 ± 0.003 Å
• c: 23.231 ± 0.005 Å
• α: 90°
• β: 102.88 ± 0.03°
• γ: 90°
• Cell volume: 3586.4 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No