Crystallography Open Database

Information card for entry 7208573

7208572 << 7208573 >> 7208574

Preview

Coordinates	7208573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N3 O7
Calculated formula	C20 H17 N3 O7
SMILES	c12cc(ccc1[nH]c([nH+]2)NC(=O)OC)C(=O)c1ccccc1.C(=O)(/C=C\C(=O)[O-])O
Title of publication	Crystal engineering approach to improve the solubility of mebendazole
Authors of publication	Chen, Jia-Mei; Wang, Zi-Zhou; Wu, Chuan-Bin; Li, Song; Lu, Tong-Bu
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	19
Pages of publication	6221
a	8.3845 ± 0.0003 Å
b	8.9098 ± 0.0004 Å
c	13.2841 ± 0.0007 Å
α	83.81 ± 0.004°
β	80.223 ± 0.004°
γ	84.612 ± 0.003°
Cell volume	969.37 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180416 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/85.	7208573.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208573.cif
66492	2012-09-11	cif/ Adding structures of 7208572, 7208573, 7208574 via cif-deposit CGI script.	7208573.cif