Crystallography Open Database

Information card for entry 2019165

2019164 << 2019165 >> 2019166

Preview

Coordinates	2019165.cif
Original IUCr paper	HTML

Structure parameters

Common name	isonipecotamide hydrogen oxalate dihydrate
Chemical name	4-Carbamoylpiperidinium hydrogen oxalate dihydrate
Formula	C8 H18 N2 O7
Calculated formula	C8 H18 N2 O7
SMILES	O=C(N)C1CC[NH2+]CC1.O=C([O-])C(=O)O.O.O
Title of publication	Three-dimensional hydrogen-bonded structures in the hydrated proton-transfer salts of isonipecotamide with the dicarboxylic oxalic and adipic acid homologues
Authors of publication	Smith, Graham; Wermuth, Urs D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	1192 - 1195
a	5.7265 ± 0.0005 Å
b	28.646 ± 0.002 Å
c	7.4941 ± 0.0007 Å
α	90°
β	100.327 ± 0.009°
γ	90°
Cell volume	1209.43 ± 0.18 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019165.cif
89542	2013-11-06	cif/ Adding structures of 2019165, 2019166 via cif-deposit CGI script.	2019165.cif