Crystallography Open Database

Information card for entry 7241105

Preview

Coordinates	7241105.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Mebendazole methylbisulfate
Chemical name	Mebendazole methylsulfate
Formula	C17 H17 N3 O7 S
Calculated formula	C17 H17 N3 O7 S
SMILES	S(=O)(=O)([O-])OC.O(C(=O)Nc1[nH]c2c([nH+]1)cc(cc2)C(=O)c1ccccc1)C
Title of publication	Rational design, supramolecular synthesis and solid state characterization of two bicomponent solid forms of Mebendazole
Authors of publication	Gutiérrez, Eduardo L. L.; Godoy, Agustin Alejandro; Narda, Griselda E.; Ellena, Javier A.
Journal of publication	CrystEngComm
Year of publication	2020
a	9.1092 ± 0.0011 Å
b	9.9717 ± 0.0014 Å
c	9.9908 ± 0.0014 Å
α	92.075 ± 0.012°
β	102.401 ± 0.011°
γ	90.209 ± 0.01°
Cell volume	885.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1639
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1882
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
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
255574 (current)	2020-08-22	cif/ Adding structures of 7241104, 7241105 via cif-deposit CGI script.	7241105.cif