Crystallography Open Database

Information card for entry 1555464

Preview

Coordinates	1555464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 Cl N2 O1.425
Calculated formula	C19 H17 Cl N2 O1.42655
SMILES	c1(cc(c2cc(Cl)ccc2)c2ccccc2c1)NC(=O)N(C)C.O
Title of publication	Aromaticity-Dependent Regioselectivity in Pd(II)-Catalyzed C-H Direct Arylation of Aryl Ureas.
Authors of publication	Jiang, Pingping; Li, Feng; Xu, Yongbao; Liu, Qingwen; Wang, Jing; Ding, Hong; Yu, Renfu; Wang, Qifeng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5918 - 5921
a	13.0804 ± 0.0014 Å
b	18.104 ± 0.002 Å
c	15.8995 ± 0.0017 Å
α	90°
β	102.512 ± 0.003°
γ	90°
Cell volume	3675.7 ± 0.7 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2165
Residual factor for significantly intense reflections	0.091
Weighted residual factors for significantly intense reflections	0.2799
Weighted residual factors for all reflections included in the refinement	0.329
Goodness-of-fit parameter for all reflections included in the refinement	0.918
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1555464.cif
238728	2019-11-24	cif/ Adding structures of 1555464 via cif-deposit CGI script.	1555464.cif