Crystallography Open Database

Information card for entry 7240995

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Structure parameters

Formula	C34 H34 Cl N5 O9 S
Calculated formula	C34 H34 Cl N5 O9 S
SMILES	S(=O)(=O)(N)c1c(Cl)cc(NCc2occc2)c(c1)C(=O)[O-].O(c1c(OCCOC)cc2c(nc[nH+]c2c1)Nc1cc(ccc1)C#C)CCOC
Title of publication	Drug-Drug Cocrystals of Anticancer Drugs Erlotinib-Furosemide and Gefitinib-Mefenamic acid for Alternative Multi-Drug Treatment
Authors of publication	P. George, Christy; Thorat, Sridhar Hanamant; Shaligram, Parth S.; Suresha, P. R.; Gonnade, Rajesh G.
Journal of publication	CrystEngComm
Year of publication	2020
a	15.3649 ± 0.0005 Å
b	10.2088 ± 0.0004 Å
c	23.5463 ± 0.0008 Å
α	90°
β	106.752 ± 0.002°
γ	90°
Cell volume	3536.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0605
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240995.cif
254822	2020-08-05	cif/ Adding structures of 7240995, 7240996 via cif-deposit CGI script.	7240995.cif