Crystallography Open Database

Information card for entry 4505964

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Structure parameters

Formula	C18 H21 Cl2 N3 O2
Calculated formula	C18 H21 Cl2 N3 O2
SMILES	Clc1c(Nc2c(C(=O)[O-])cccc2)c(Cl)ccc1C.[NH2+]1CCNCC1
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	16.3805 ± 0.0013 Å
b	8.3717 ± 0.0005 Å
c	14.4609 ± 0.0011 Å
α	90°
β	102.347 ± 0.008°
γ	90°
Cell volume	1937.2 ± 0.2 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	0.1676
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1547
Weighted residual factors for all reflections included in the refinement	0.1851
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4505964.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.	4505964.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505964.cif
57437	2012-05-18	cif/ Adding structures of 4505964 via cif-deposit CGI script.	4505964.cif