Crystallography Open Database

Information card for entry 7157272

Preview

Coordinates	7157272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 N3 O2 S
Calculated formula	C18 H23 N3 O2 S
Title of publication	Facile synthesis of 2-alkynyl oxazoles via a Ce(OTf)<sub>3</sub>-catalyzed cascade reaction of alkynyl carboxylic acids with tert-butyl isocyanide.
Authors of publication	Cao, Ming; Teng, Qing-Hu; Xi, Zhi-Wei; Liu, Li-Qiu; Gu, Ren-Yong; Wang, Ying-Chun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	4
Pages of publication	655 - 659
a	11.6688 ± 0.0003 Å
b	10.6008 ± 0.0003 Å
c	31.1741 ± 0.0009 Å
α	90°
β	100.107 ± 0.003°
γ	90°
Cell volume	3796.35 ± 0.19 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0638
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1515
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
247811 (current)	2020-02-04	cif/ Updating files of 7157272, 7157273 Original log message: Adding full bibliography for 7157272--7157273.cif.	7157272.cif
245572	2019-12-25	cif/ Adding structures of 7157272, 7157273 via cif-deposit CGI script.	7157272.cif