Crystallography Open Database

Information card for entry 4505962

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Structure parameters

Formula	C20 H17 Cl2 N3 O3
Calculated formula	C20 H17 Cl2 N3 O3
SMILES	Clc1c(Nc2c(C(=O)O)cccc2)c(Cl)c(cc1)C.O=C(N)c1ccncc1
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	7.5327 ± 0.0013 Å
b	31.313 ± 0.005 Å
c	9.601 ± 0.003 Å
α	90°
β	121.439 ± 0.016°
γ	90°
Cell volume	1932.1 ± 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	0.1287
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	0.915
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4505962.cif
179595	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.	4505962.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505962.cif
57433	2012-05-18	cif/ Adding structures of 4505962 via cif-deposit CGI script.	4505962.cif