Crystallography Open Database

Information card for entry 4505963

Preview

Coordinates	4505963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 Cl2 N3 O3
Calculated formula	C18 H23 Cl2 N3 O3
SMILES	Clc1c(Nc2c(C(=O)[O-])cccc2)c(Cl)c(C)cc1.N1CC[NH2+]CC1.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	16.137 ± 0.004 Å
b	8.4889 ± 0.0015 Å
c	15.596 ± 0.003 Å
α	90°
β	114.94 ± 0.03°
γ	90°
Cell volume	1937.2 ± 0.8 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	0.1368
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.214
Weighted residual factors for all reflections included in the refinement	0.254
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4505963.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505963.cif
57435	2012-05-18	cif/ Adding structures of 4505963 via cif-deposit CGI script.	4505963.cif