Crystallography Open Database

Information card for entry 7119063

7119062 << 7119063 >> 7119064

Preview

Coordinates	7119063.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(tert-butyl)-N-(2-methylquinolin-8-yl)thiazol-2-amine
Formula	C25 H25 N3 O2 S
Calculated formula	C25 H25 N3 O2 S
Title of publication	Synthesis and antitumor evaluation of 5-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(tert-butyl)-N-arylthiazol-2-amines
Authors of publication	Wu, Z. L.; Fang, Y. L.; Tang, Y. T.; Xiao, M. W.; Ye, J.; Li, G. X.; Hu, A. X.
Journal of publication	Med. Chem. Commun.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	1768
a	19.2951 ± 0.0009 Å
b	13.6381 ± 0.0004 Å
c	19.3808 ± 0.0008 Å
α	90°
β	119.209 ± 0.005°
γ	90°
Cell volume	4451.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
187154 (current)	2016-10-08	cif/ Updating files of 7119063 Original log message: Adding full bibliography for 7119063.cif.	7119063.cif
184065	2016-06-30	cif/ Adding structures of 7119063 via cif-deposit CGI script.	7119063.cif