Crystallography Open Database

Information card for entry 4513959

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Structure parameters

Formula	C24 H28 N4 O2 S
Calculated formula	C24 H28 N4 O2 S
SMILES	c1(/N=C2/N(CCS2)CCCC)n(c2ccc(cc2n1)C(=O)OC)CCc1ccccc1
Title of publication	One-Pot Three-Component Synthesis of 2-Imino-1,3-Thiazolines on Soluble Ionic Liquid Support.
Authors of publication	Chen, Chan-Yu; Barve, Indrajeet J.; Sun, Chung-Ming
Journal of publication	ACS combinatorial science
Year of publication	2016
Journal volume	18
Journal issue	10
Pages of publication	638 - 643
a	14.8222 ± 0.0008 Å
b	13.9414 ± 0.0007 Å
c	11.4583 ± 0.0005 Å
α	90°
β	108.559 ± 0.002°
γ	90°
Cell volume	2244.64 ± 0.19 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	0.0599
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	4513959.cif
187888	2016-11-06	cif/ Updating files of 4513959 Original log message: Adding full bibliography for 4513959.cif.	4513959.cif
186725	2016-09-23	cif/ Adding structures of 4513959 via cif-deposit CGI script.	4513959.cif