Crystallography Open Database

Information card for entry 4513909

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Structure parameters

Formula	C17 H24 N2 O S3
Calculated formula	C17 H24 N2 O S3
SMILES	S1C(C(SC(=S)NCc2ccccc2)N(C1(C)C)C(=O)C)(C)C
Title of publication	Four-Component Reaction for the Synthesis of Dithiocarbamates Starting from Cyclic Imines.
Authors of publication	Schlüter, Torben; Ziyaei Halimehjani, Azim; Wachtendorf, Daniel; Schmidtmann, Marc; Martens, Jürgen
Journal of publication	ACS combinatorial science
Year of publication	2016
Journal volume	18
Journal issue	8
Pages of publication	456 - 460
a	17.6665 ± 0.0007 Å
b	8.8044 ± 0.0003 Å
c	12.3437 ± 0.0005 Å
α	90°
β	98.647 ± 0.0019°
γ	90°
Cell volume	1898.15 ± 0.13 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4513909.cif
186252	2016-09-07	cif/ Updating files of 4513909 Original log message: Adding full bibliography for 4513909.cif.	4513909.cif
184405	2016-07-13	cif/ Adding structures of 4513909 via cif-deposit CGI script.	4513909.cif