Crystallography Open Database

Information card for entry 4034658

Preview

Coordinates	4034658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H2.5 Cl0.5 F1.5 N0.5 O S0.5
Calculated formula	C4 H2.5 Cl0.5 F1.5 N0.5 O S0.5
Title of publication	Palladium-Catalyzed Template Directed C-5 Selective Olefination of Thiazoles.
Authors of publication	Achar, Tapas Kumar; Biswas, Jyoti Prasad; Porey, Sandip; Pal, Tapas; Ramakrishna, Kankanala; Maiti, Siddhartha; Maiti, Debabrata
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	12
Pages of publication	8315 - 8321
a	8.2188 ± 0.0005 Å
b	19.2559 ± 0.0009 Å
c	6.6689 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1055.42 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation probe	x-ray
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
223135 (current)	2019-11-04	cif/ Adding structures of 4034658 via cif-deposit CGI script.	4034658.cif