Crystallography Open Database

Information card for entry 1559524

Preview

Coordinates	1559524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H29.5 N8.5 O10
Calculated formula	C24.5 H29.5 N8.5 O10
SMILES	O=C(OCC)C.N(=O)(=O)C.o1c(N(=O)=O)ccc1/C=N/N1C(=O)NC(=O)C1.n1c(c(Cc2cc(OC)c(OC)c(OC)c2)cnc1N)N
Title of publication	Drug-Drug Binary Solids of Nitrofurantoin and Trimethoprim: Crystal Engineering and Pharmaceutical Properties.
Authors of publication	Maity, Dilip Kumar; Paul, Rakesh Kumar; Desiraju, Gautam R.
Journal of publication	Molecular pharmaceutics
Year of publication	2020
a	11.713 ± 0.003 Å
b	15.643 ± 0.003 Å
c	16.597 ± 0.004 Å
α	76.759 ± 0.005°
β	73.876 ± 0.005°
γ	80.486 ± 0.006°
Cell volume	2826.9 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.189
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1843
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
273808 (current)	2022-03-18	cif/1: Fixing Z values and formulae	1559524.cif
259155	2020-11-17	cif/ Adding structures of 1559518, 1559519, 1559520, 1559521, 1559522, 1559523, 1559524, 1559525 via cif-deposit CGI script.	1559524.cif