Crystallography Open Database

Information card for entry 4033591

Preview

Coordinates	4033591.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
223235 (current)	2019-11-04	cif/ Updating files of 4033591 Original log message: Adding full bibliography for 4033591.cif.	4033591.cif
215117	2019-05-14	cif/ Adding structures of 4033591 via cif-deposit CGI script.	4033591.cif