Crystallography Open Database

Information card for entry 1518136

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Structure parameters

Formula	C24 H28 N2 S
Calculated formula	C24 H28 N2 S
SMILES	S=C1N(C(CC(C)C)=C(N1C1CC1)Cc1ccccc1)Cc1ccccc1
Title of publication	Base-Mediated Hydroamination of Propargylamine: A Regioselective Intramolecular 5-exo-dig Cycloisomerization en Route to Imidazole-2-thione.
Authors of publication	Ranjan, Alok; Yerande, Ragini; Wakchaure, Prasad B.; Yerande, Swapnil G.; Dethe, Dattatraya H.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5788 - 5791
a	12.094 ± 0.005 Å
b	10.536 ± 0.004 Å
c	16.197 ± 0.006 Å
α	90°
β	93.045 ± 0.007°
γ	90°
Cell volume	2060.9 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0761
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518136.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518136.cif
127270	2014-11-12	cif/ Updating files of 1518134, 1518135, 1518136 Original log message: Adding full bibliography for 1518134--1518136.cif.	1518136.cif
126062	2014-10-30	cif/ Adding structures of 1518136 via cif-deposit CGI script.	1518136.cif