Crystallography Open Database

Information card for entry 1539135

Preview

Coordinates	1539135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 Cl N2 O3
Calculated formula	C20 H15 Cl N2 O3
SMILES	Clc1cc(NC(=O)c2ncccc2)c(cc1)C(=O)OCc1ccccc1
Title of publication	Synthesis of Benzyl Esters via Functionalization of Multiple C-H Bonds by Palladium Catalysis.
Authors of publication	Li, Danyang; Yu, Ming; Zhang, Jitan; Liu, Zhanxiang; Zhang, Yuhong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5300 - 5303
a	16.571 ± 0.0018 Å
b	5.5448 ± 0.0005 Å
c	20.45 ± 0.002 Å
α	90°
β	111.604 ± 0.013°
γ	90°
Cell volume	1747 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0731
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
170829 (current)	2015-12-06	cif/ Updating files of 1539135 Original log message: Adding full bibliography for 1539135.cif.	1539135.cif
167918	2015-10-14	cif/ Adding structures of 1539135 via cif-deposit CGI script.	1539135.cif