Crystallography Open Database

Information card for entry 7246500

Preview

Coordinates	7246500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 Cl F N4 O6
Calculated formula	C28 H32 Cl F N4 O6
SMILES	Clc1c(F)ccc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)c1.Oc1cc(O)ccc1.O
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	8.1014 ± 0.0011 Å
b	11.2699 ± 0.0015 Å
c	15.485 ± 0.002 Å
α	90.087 ± 0.005°
β	99.656 ± 0.005°
γ	101.285 ± 0.005°
Cell volume	1366 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.53 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	7246500.cif
281988	2023-03-23	cif/ Adding structures of 7246500, 7246501, 7246502 via cif-deposit CGI script.	7246500.cif