Crystallography Open Database

Information card for entry 8104812

Preview

Coordinates	8104812.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-chloro-1-methylpiperidine hydrochloride
Chemical name	4-chloro-1-methylpiperidine hydrochloride
Formula	C6 H13 Cl2 N
Calculated formula	C6 H13 Cl2 N
SMILES	Cl[C@H]1CC[N@H+](CC1)C.[Cl-]
Title of publication	The crystal structure of 4-chloro-1-methylpiperidin-1-ium chloride, C6H13Cl2N
Authors of publication	Muller, Kina; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	301 - 303
a	6.0087 ± 0.0003 Å
b	10.1176 ± 0.0006 Å
c	14.3532 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	872.58 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
273860 (current)	2022-03-21	cif/ Adding structures of 8104812 via cif-deposit CGI script.	8104812.cif