Crystallography Open Database

Information card for entry 4034613

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034613.cif
223091	2019-11-04	cif/ Adding structures of 4034613 via cif-deposit CGI script.	4034613.cif