Crystallography Open Database

Information card for entry 7217661

Preview

Coordinates	7217661.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Iressa
Chemical name	Gefitinib
Formula	C22 H24 Cl F N4 O3
Calculated formula	C22 H24 Cl F N4 O3
SMILES	Clc1cc(Nc2ncnc3cc(c(cc23)OCCCN2CCOCC2)OC)ccc1F
Title of publication	Capturing a novel metastable polymorph of the anticancer drug gefitinib
Authors of publication	Thorat, Shridhar H.; Patwadkar, Manjusha V.; Gonnade, Rajesh G.; Vaidhyanathan, R.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	37
Pages of publication	8638
a	8.8091 ± 0.0004 Å
b	9.6702 ± 0.0004 Å
c	12.4941 ± 0.0005 Å
α	93.7 ± 0.002°
β	97.546 ± 0.002°
γ	101.939 ± 0.002°
Cell volume	1027.65 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0297
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
180507 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/76.	7217661.cif
123432	2014-09-08	cif/ Updating files of 7217661, 7217662 Original log message: Adding full bibliography for 7217661--7217662.cif.	7217661.cif
121795	2014-08-09	cif/ Adding structures of 7217661, 7217662 via cif-deposit CGI script.	7217661.cif