Crystallography Open Database

Information card for entry 1513386

Preview

Coordinates	1513386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 F N2 O
Calculated formula	C18 H13 F N2 O
SMILES	O=C1N(C(c2cc(ccc2)F)C1)c1c2c(cccn2)ccc1
Title of publication	Palladium-Catalyzed Unactivated C(sp(3))-H Bond Activation and Intramolecular Amination of Carboxamides: A New Approach to β-Lactams.
Authors of publication	Sun, Wen-Wu; Cao, Pei; Mei, Ren-Qiang; Li, Yue; Ma, Yuan-Liang; Wu, Bin
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	480 - 483
a	7.8685 ± 0.0007 Å
b	16.8026 ± 0.0014 Å
c	10.9944 ± 0.0009 Å
α	90°
β	106.843 ± 0.001°
γ	90°
Cell volume	1391.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0724
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1732
Weighted residual factors for all reflections included in the refinement	0.1859
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513386.cif
104476	2014-03-11	cif/ Adding structures of 1513386 via cif-deposit CGI script.	1513386.cif