Crystallography Open Database

Information card for entry 4034585

Preview

Coordinates	4034585.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Z)-5-((4-Bromophenyl)thio)-3-cyclopropyl-4-(4-methoxyphenyl)-N-phenylthiazol-2(3H)-imine
Formula	C25 H21 Br N2 O S2
Calculated formula	C25 H21 Br N2 O S2
SMILES	Brc1ccc(SC2S/C(N(C=2c2ccc(OC)cc2)C2CC2)=N\c2ccccc2)cc1
Title of publication	One-Pot, Three-Component Synthesis of 5-Sulfenyl-2-iminothiazolines by Cross-Dehydrogenative C-S Coupling Using I~2~/DMSO in Open Air
Authors of publication	Bodhak, Chandan; Pramanik, Animesh
Journal of publication	The Journal of Organic Chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	7265 - 7278
a	9.834 ± 0.003 Å
b	23.521 ± 0.006 Å
c	10.229 ± 0.003 Å
α	90°
β	102.582 ± 0.003°
γ	90°
Cell volume	2309.2 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0469
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
297322 (current)	2025-01-15	Added the '_chemical_name_systematic' data item and changed the '_chemical_formula_sum' data value from 'C25 H20 Br N2 O S2' to 'C25 H21 Br N2 O S2' in entry 4034585 after consulting the original publication. Updated bibliographic information.	4034585.cif
223071	2019-11-04	cif/ Adding structures of 4034585 via cif-deposit CGI script.	4034585.cif