Crystallography Open Database

Information card for entry 7208170

7208169 << 7208170 >> 7208171

Preview

Coordinates	7208170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 N4 O11
Calculated formula	C24 H22 N4 O11
SMILES	C1C(=O)NC(=O)N1/N=C/c1ccc(N(=O)=O)o1.c1(c(cc(cc1)C=O)OC)O.c1(ccc(cc1OC)C=O)O
Title of publication	Pharmaceutical cocrystals of nitrofurantoin: screening, characterization and crystal structure analysis
Authors of publication	Alhalaweh, Amjad; George, Sumod; Basavoju, Srinivas; Childs, Scott L.; Rizvi, Syed A. A.; Velaga, Sitaram P.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	15
Pages of publication	5078
a	7.212 ± 0.0006 Å
b	27.7094 ± 0.0017 Å
c	12.0909 ± 0.0009 Å
α	90°
β	91.789 ± 0.008°
γ	90°
Cell volume	2415.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1111
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for significantly intense reflections	0.2177
Weighted residual factors for all reflections included in the refinement	0.2326
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
180412 (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 7/20/81.	7208170.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208170.cif
64210	2012-08-11	cif/ Adding structures of 7208169, 7208170 via cif-deposit CGI script.	7208170.cif