Crystallography Open Database

Information card for entry 7219504

7219503 << 7219504 >> 7219505

Preview

Coordinates	7219504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H22 N2 O4
Calculated formula	C11 H22 N2 O4
SMILES	[NH2+]1CCC(CC1)O.N1(CCC(CC1)O)C(=O)[O-]
Title of publication	Two polymorphs of 4-hydroxypiperidine with different NH configurations
Authors of publication	Döring, Cindy; Näther, Christian; Jess, Inke; Ibrom, Kerstin; Jones, Peter G.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	28
Pages of publication	5206
a	10.4947 ± 0.001 Å
b	11.9 ± 0.0011 Å
c	16.836 ± 0.002 Å
α	76.943 ± 0.01°
β	81.326 ± 0.01°
γ	68.873 ± 0.009°
Cell volume	1905 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1017
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	0.905
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
180526 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95.	7219504.cif
143452	2015-07-11	cif/ Updating files of 7219500, 7219501, 7219502, 7219503, 7219504 Original log message: Adding full bibliography for 7219500--7219504.cif.	7219504.cif
131218	2015-02-06	cif/ Adding structures of 7219500, 7219501, 7219502, 7219503, 7219504 via cif-deposit CGI script.	7219504.cif