Crystallography Open Database

Information card for entry 7246502

Preview

Coordinates	7246502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H32 Cl F N4 O5
Calculated formula	C31 H32 Cl F N4 O5
SMILES	Clc1c(F)ccc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)c1.O=C(O)/C=C/c1ccccc1
Title of publication	Novel pharmaceutical co-crystals of gefitinib: synthesis, dissolution, cytotoxicity, and theoretical studies
Authors of publication	Shaik, Althaf; Bhagwat, Pranav Umesh; Palanisamy, Parimaladevi; Chhabria, Dimple; Dubey, Pankaj; Kirubakaran, Sivapriya; Thiruvenkatam, Vijay
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	17
Pages of publication	2570 - 2581
a	12.1642 ± 0.0018 Å
b	7.4425 ± 0.0011 Å
c	31.958 ± 0.005 Å
α	90°
β	95.245 ± 0.006°
γ	90°
Cell volume	2881.1 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.97 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	0.0615
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283198 (current)	2023-05-05	cif/ Updating files of 7246500, 7246501, 7246502 Original log message: Adding full bibliography for 7246500--7246502.cif.	7246502.cif
281988	2023-03-23	cif/ Adding structures of 7246500, 7246501, 7246502 via cif-deposit CGI script.	7246502.cif