Crystallography Open Database

Information card for entry 2019310

2019309 << 2019310 >> 2019311

Preview

Coordinates	2019310.cif
Original IUCr paper	HTML

Structure parameters

Common name	Lapatinb monotosylate
Chemical name	({5-[4-({3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)quinazolin-6-yl]furan-2-yl}methyl)[2-(methylsulfonyl)ethyl]azanium 4-methylbenzenesulfonate
Formula	C36 H34 Cl F N4 O7 S2
Calculated formula	C36 H34 Cl F N4 O7 S2
SMILES	c1(cc(ccc1)COc1ccc(cc1Cl)Nc1c2cc(ccc2ncn1)c1ccc(C[NH2+]CCS(=O)(=O)C)o1)F.c1(ccc(cc1)C)S(=O)(=O)[O-]
Title of publication	Tosylate salts of the anticancer drug lapatinib
Authors of publication	Ravikumar, K.; Sridhar, B.; Nanubolu, Jagadeesh Babu; Rao, A. K. S. Bhujanga; Jyothiprasad, R.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	1516 - 1523
a	5.7828 ± 0.0004 Å
b	20.7395 ± 0.0014 Å
c	29.4867 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3536.4 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019310.cif
92294	2014-01-12	cif/ Adding structures of 2019310, 2019311 via cif-deposit CGI script.	2019310.cif