Crystallography Open Database

Information card for entry 7248301

Preview

Coordinates	7248301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 Cl F N8 O15
Calculated formula	C36 H32 Cl F N8 O15
SMILES	Clc1cc(Nc2ncnc3c2cc(OCCC[NH+]2CCOCC2)c(OC)c3)ccc1F.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-].O=C(O)c1cc(N(=O)=O)cc(N(=O)=O)c1
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	7.3807 ± 0.0001 Å
b	22.4116 ± 0.0002 Å
c	23.002 ± 0.0001 Å
α	90°
β	95.195 ± 0.001°
γ	90°
Cell volume	3789.21 ± 0.06 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	7248301.cif
290465	2024-03-13	cif/ Adding structures of 7248298, 7248299, 7248300, 7248301, 7248302 via cif-deposit CGI script.	7248301.cif