Crystallography Open Database

Information card for entry 4505960

Preview

Coordinates	4505960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Cl2 N3 O3
Calculated formula	C19 H19 Cl2 N3 O3
SMILES	Nc1cc[nH+]cc1.Clc1c(Nc2c(C(=O)[O-])cccc2)c(Cl)ccc1C.O
Title of publication	High Solubility Piperazine Salts of the Nonsteroidal Anti-Inflammatory Drug (NSAID) Meclofenamic Acid
Authors of publication	Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	4
Pages of publication	2023
a	16.227 ± 0.004 Å
b	8.477 ± 0.0015 Å
c	15.686 ± 0.004 Å
α	90°
β	116.18 ± 0.03°
γ	90°
Cell volume	1936.4 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0897
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
179595 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/59.	4505960.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505960.cif
57429	2012-05-18	cif/ Adding structures of 4505960 via cif-deposit CGI script.	4505960.cif