Crystallography Open Database

Information card for entry 8104851

Preview

Coordinates	8104851.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-(Adamantan-1-yl)-piperidine-1-carbothioamide
Formula	C16 H26 N2 S
Calculated formula	C16 H26 N2 S
SMILES	S=C(NC12CC3CC(CC(C1)C3)C2)N1CCCCC1
Title of publication	The crystal structure of N-(adamantan-1-yl)-piperidine-1-carbothioamide, C16H26N2S
Authors of publication	Bari, Ahmed; Hosten, Eric C.; Abdulrahman, AlObaid; Usman, Ghani
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	429 - 430
a	6.4855 ± 0.0004 Å
b	20.111 ± 0.0012 Å
c	11.2575 ± 0.0007 Å
α	90°
β	92.014 ± 0.002°
γ	90°
Cell volume	1467.41 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0386
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
273965 (current)	2022-03-25	cif/ Adding structures of 8104851 via cif-deposit CGI script.	8104851.cif