Crystallography Open Database

Information card for entry 4505965

Preview

Coordinates	4505965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 Cl2 N3 O2
Calculated formula	C18 H21 Cl2 N3 O2
SMILES	Clc1c(Nc2ccccc2C(=O)[O-])c(Cl)c(cc1)C.N1CC[NH2+]CC1
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	7.929 ± 0.003 Å
b	8.168 ± 0.003 Å
c	28.381 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	1838.1 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1536
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.0663
Goodness-of-fit parameter for all reflections included in the refinement	0.865
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.	4505965.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505965.cif
57439	2012-05-18	cif/ Adding structures of 4505965 via cif-deposit CGI script.	4505965.cif