Crystallography Open Database

Information card for entry 7240812

Preview

Coordinates	7240812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H11 Br N2 O3
Calculated formula	C18 H11 Br N2 O3
SMILES	Brc1ccc(c(c2ncc(c3ccc(C(=O)OC)cc3)o2)c1)C#N
Title of publication	Synthesis of 2,5-diaryloxazoles through rhodium-catalyzed annulation of triazoles and aldehydes
Authors of publication	Li, Jian; Zhu, Shang-Rong; Xu, Yue; Lu, Xue-Chen; Wang, Zheng-Bing; Liu, Li; Xu, De-feng
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	42
Pages of publication	24795 - 24799
a	7.6 Å
b	17.754 Å
c	11.242 Å
α	90°
β	91.42°
γ	90°
Cell volume	1516.42 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0596
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258026 (current)	2020-10-06	cif/ Updating files of 7240812 Original log message: Adding full bibliography for 7240812.cif.	7240812.cif
253603	2020-07-01	cif/ Adding structures of 7240812 via cif-deposit CGI script.	7240812.cif