Crystallography Open Database

Information card for entry 7243194

Preview

Coordinates	7243194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 N4 O3 S
Calculated formula	C31 H26 N4 O3 S
SMILES	S(c1c(C(=O)NC)cccc1)c1cc2[nH]nc(c2cc1)/C=C/c1ncccc1.OC(=O)/C=C/c1ccccc1
Title of publication	Cocrystallization of axitinib with carboxylic acids: preparation, crystal structures and dissolution behavior
Authors of publication	Ren, Bo-Ying; Dai, Xia-Lin; Wang, Jie; Wu, Chao; Lu, Tong-Bu; Chen, Jia-Mei
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	32
Pages of publication	5504 - 5515
a	7.8512 ± 0.0001 Å
b	13.6163 ± 0.0002 Å
c	14.6035 ± 0.0002 Å
α	62.989 ± 0.001°
β	82.242 ± 0.001°
γ	79.912 ± 0.001°
Cell volume	1366.64 ± 0.03 Å³
Cell temperature	275 ± 4 K
Ambient diffraction temperature	275 ± 4 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1629
Weighted residual factors for all reflections included in the refinement	0.1673
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268652 (current)	2021-09-06	cif/ Updating files of 7243193, 7243194, 7243195 Original log message: Adding full bibliography for 7243193--7243195.cif.	7243194.cif
267477	2021-07-13	cif/ Adding structures of 7243193, 7243194, 7243195 via cif-deposit CGI script.	7243194.cif