Information card for entry 4033591

Structure parameters

• Formula: C16 H11 F3 N2 O
• Calculated formula: C16 H11 F3 N2 O
• SMILES: c1(c2ccccc2nc(c2ccccc2)n1)OCC(F)(F)F
• 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: 11.796 ± 0.002 Å
• b: 7.326 ± 0.0015 Å
• c: 31.816 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2749.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No