Crystallography Open Database

Information card for entry 2005093

2005092 << 2005093 >> 2005094

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Coordinates	2005093.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	N-(2-hydroxyethyl)piperazinium[2-[(2,6-dichlorophenyl)amino]phenyl]acetate
Formula	C20 H25 Cl2 N3 O3
Calculated formula	C20 H25 Cl2 N3 O3
SMILES	Clc1c(Nc2c(cccc2)CC(=O)[O-])c(Cl)ccc1.[NH+]1(CCNCC1)CCO
Title of publication	Anti-Inflammatory Drugs. III. Salts of Diclofenac with <i>N</i>-(2-Hydroxyethyl)piperidine, <i>N</i>-(2-Hydroxyethyl)morpholine and <i>N</i>-(2-Hydroxyethyl)piperazine
Authors of publication	Castellari, C.; Sabatino, P.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	7
Pages of publication	1708 - 1712
a	9.681 ± 0.005 Å
b	13.083 ± 0.004 Å
c	16.582 ± 0.005 Å
α	90 ± 0.03°
β	91.66 ± 0.04°
γ	90 ± 0.03°
Cell volume	2099.3 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1858
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for all reflections	0.159
Weighted residual factors for significantly intense reflections	0.1102
Goodness-of-fit parameter for all reflections	1.011
Goodness-of-fit parameter for significantly intense reflections	1.185
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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