Crystallography Open Database

Information card for entry 7219502

7219501 << 7219502 >> 7219503

Preview

Coordinates	7219502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H12 Cl N O
Calculated formula	C5 H12 Cl N O
SMILES	[Cl-].OC1CC[NH2+]CC1
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	5.38 ± 0.0002 Å
b	20.4924 ± 0.0011 Å
c	6.4026 ± 0.0003 Å
α	90°
β	101.745 ± 0.005°
γ	90°
Cell volume	691.1 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0387
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	7219502.cif
143452	2015-07-11	cif/ Updating files of 7219500, 7219501, 7219502, 7219503, 7219504 Original log message: Adding full bibliography for 7219500--7219504.cif.	7219502.cif
131218	2015-02-06	cif/ Adding structures of 7219500, 7219501, 7219502, 7219503, 7219504 via cif-deposit CGI script.	7219502.cif