Crystallography Open Database

Information card for entry 2005091

2005090 << 2005091 >> 2005092

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Coordinates	2005091.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	N-(2-hydroxyethyl)piperidinium[2-[(2,6-dichlorophenyl)amino]phenyl]acetate
Formula	C21 H26 Cl2 N2 O3
Calculated formula	C21 H26 Cl2 N2 O3
SMILES	Clc1c(Nc2c(cccc2)CC(=O)[O-])c(Cl)ccc1.[NH+]1(CCCCC1)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	9.68 ± 0.003 Å
b	13.093 ± 0.003 Å
c	16.607 ± 0.005 Å
α	90 ± 0.02°
β	91.82 ± 0.03°
γ	90 ± 0.02°
Cell volume	2103.7 ± 1 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	0.1544
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for all reflections	0.1345
Weighted residual factors for significantly intense reflections	0.0961
Goodness-of-fit parameter for all reflections	1.003
Goodness-of-fit parameter for significantly intense reflections	1.136
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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