Crystallography Open Database

Information card for entry 4034659

Preview

Coordinates	4034659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N O2 S
Calculated formula	C11 H13 N O2 S
SMILES	s1c(c(nc1)C)C1C(=CCC1)C(=O)OC
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	11.2985 ± 0.0015 Å
b	6.4748 ± 0.0009 Å
c	15.103 ± 0.002 Å
α	90°
β	104.709 ± 0.015°
γ	90°
Cell volume	1068.7 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.1298
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.186
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4034659.cif
223136	2019-11-04	cif/ Adding structures of 4034659 via cif-deposit CGI script.	4034659.cif