Crystallography Open Database

Information card for entry 2238869

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Structure parameters

Chemical name	<i>N</i>-(Adamantan-1-yl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
Formula	C20 H26 N2 S
Calculated formula	C20 H26 N2 S
SMILES	S=C(N1CCc2ccccc2C1)NC12CC3CC(C1)CC(C2)C3
Title of publication	<i>N</i>-(Adamantan-1-yl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
Authors of publication	El-Emam, Ali A.; Al-Abdullah, Ebtehal S.; Al-Tuwaijri, Hanaa M.; Chidan Kumar, C. S.; Fun, Hoong-Kun
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1815
a	19.1707 ± 0.0005 Å
b	6.4106 ± 0.0002 Å
c	14.2838 ± 0.0003 Å
α	90°
β	103.366 ± 0.002°
γ	90°
Cell volume	1707.87 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238869.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238869.cif
92183	2014-01-12	cif/ Adding structures of 2238869 via cif-deposit CGI script.	2238869.cif