Crystallography Open Database

Information card for entry 1566837

Preview

Coordinates	1566837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 N3
Calculated formula	C22 H17 N3
SMILES	n12c(c(c(c3ccccc3)c1nc(cc2C)C)C#N)c1ccccc1
Title of publication	Synthesis of Unsymmetrically Tetrasubstituted Pyrroles and Studies of AIEE in Pyrrolo[1,2-a]pyrimidine Derivatives
Authors of publication	Li, Taian; Chiou, Mong-Feng; Li, Yajun; Ye, Changqing; Su, Min; Xue, Mengyu; Yuan, Xiaobin; Wang, Chuanchuan; Wan, Wen-Ming; Li, Daliang; Bao, Hongli
Journal of publication	Chemical Science
Year of publication	2022
a	7.5636 ± 0.0002 Å
b	10.607 ± 0.0003 Å
c	11.488 ± 0.0003 Å
α	104.037 ± 0.002°
β	99.019 ± 0.002°
γ	104.02 ± 0.003°
Cell volume	844.45 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274606 (current)	2022-04-21	cif/ Adding structures of 1566835, 1566836, 1566837, 1566838, 1566839, 1566840, 1566841, 1566842, 1566843 via cif-deposit CGI script.	1566837.cif