Crystallography Open Database

Information card for entry 7157738

Preview

Coordinates	7157738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 N5 O2
Calculated formula	C23 H17 N5 O2
SMILES	n1(c2ccc(cc2)C)c(c2ccccc2)c(N(=O)=O)c(c1c1ccccc1)N=N#N
Title of publication	Copper and manganese co-mediated cascade aza-Michael addition/cyclization and azidation of 1,3-enynes: regioselective synthesis of fully substituted azido pyrroles.
Authors of publication	Ge, Junying; Ding, Qiuping; Yang, Man; He, Tian; Peng, Yiyuan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	43
Pages of publication	8908 - 8915
a	11.158 ± 0.002 Å
b	11.434 ± 0.002 Å
c	15.708 ± 0.003 Å
α	90°
β	96.925 ± 0.004°
γ	90°
Cell volume	1989.4 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.1534
Residual factor for significantly intense reflections	0.1017
Weighted residual factors for significantly intense reflections	0.2944
Weighted residual factors for all reflections included in the refinement	0.3298
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
259621 (current)	2020-12-06	cif/ Updating files of 7157738 Original log message: Adding full bibliography for 7157738.cif.	7157738.cif
258504	2020-10-21	cif/ Adding structures of 7157738 via cif-deposit CGI script.	7157738.cif