Crystallography Open Database

Information card for entry 1569903

Preview

Coordinates	1569903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H28 N2 O3
Calculated formula	C39 H28 N2 O3
SMILES	O=C([C@@]1([C@@H](c2cc3c(cccc3)cc2)c2c(n(c3ccccc23)Cc2ccccc2)/C1=C/C(=O)OC)C#N)c1ccccc1
Title of publication	Asymmetric Friedel-Crafts reaction of unsaturated carbonyl-tethered heteroarenes <i>via</i> vinylogous activation of Pd<sup>0</sup>-π-Lewis base catalysis.
Authors of publication	Jiang, Bo; Gui, Wu-Tao; Wang, Hao-Tian; Xie, Ke; Chen, Zhi-Chao; Zhu, Lei; Ouyang, Qin; Du, Wei; Chen, Ying-Chun
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	39
Pages of publication	10867 - 10874
a	11.1245 ± 0.0004 Å
b	10.5529 ± 0.0003 Å
c	13.5415 ± 0.0005 Å
α	90°
β	107.914 ± 0.002°
γ	90°
Cell volume	1512.64 ± 0.09 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287308 (current)	2023-11-06	cif/ Updating files of 1569903, 1569904, 1569905, 1569906, 1569907, 1569908 Original log message: Adding full bibliography for 1569903--1569908.cif.	1569903.cif
286416	2023-09-20	cif/ Adding structures of 1569903, 1569904, 1569905, 1569906, 1569907, 1569908 via cif-deposit CGI script.	1569903.cif