Crystallography Open Database

Information card for entry 2005092

2005091 << 2005092 >> 2005093

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Coordinates	2005092.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	N-(2-hydroxyethyl)morpholinium[2-[(2,6-dichlorophenyl)amino]phenyl]acetate
Formula	C20 H24 Cl2 N2 O4
Calculated formula	C20 H24 Cl2 N2 O4
SMILES	Clc1c(Nc2c(cccc2)CC(=O)[O-])c(Cl)ccc1.[NH+]1(CCOCC1)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	9.525 ± 0.002 Å
b	12.962 ± 0.004 Å
c	16.579 ± 0.007 Å
α	90°
β	91.81 ± 0.03°
γ	90°
Cell volume	2045.9 ± 1.2 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	0.0811
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for all reflections	0.1208
Weighted residual factors for significantly intense reflections	0.1006
Goodness-of-fit parameter for all reflections	1.035
Goodness-of-fit parameter for significantly intense reflections	1.102
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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