Crystallography Open Database

Information card for entry 7248298

Preview

Coordinates	7248298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H29 Cl F N4 O6
Calculated formula	C29 H29 Cl F N4 O6
SMILES	Clc1cc(Nc2ncnc3c2cc(OCCC[NH+]2CCOCC2)c(OC)c3)ccc1F.O=C([O-])c1cc(O)ccc1
Title of publication	Gefitinib salts/cocrystals with phenolic acids as a promising solid-state approach to improve solubility
Authors of publication	Zou, Yao; Meng, Xin; Zhang, Baoxi; Yu, Hongmei; He, Guorong; Gong, Ningbo; Lu, Yang; Du, Guanhua
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	15
Pages of publication	2112 - 2122
a	9.1124 ± 0.0003 Å
b	11.7634 ± 0.0004 Å
c	25.2509 ± 0.0009 Å
α	90°
β	92.117 ± 0.003°
γ	90°
Cell volume	2704.87 ± 0.16 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
291600 (current)	2024-05-05	cif/ Updating files of 7248298, 7248299, 7248300, 7248301, 7248302 Original log message: Adding full bibliography for 7248298--7248302.cif.	7248298.cif
290465	2024-03-13	cif/ Adding structures of 7248298, 7248299, 7248300, 7248301, 7248302 via cif-deposit CGI script.	7248298.cif