Crystallography Open Database

Information card for entry 1518614

Preview

Coordinates	1518614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 F N O
Calculated formula	C22 H16 F N O
SMILES	Fc1ccc(CC23c4c(N(C2=O)C)cccc4c2ccccc32)cc1
Title of publication	Pd-Catalyzed Dehydrogenative Aryl-Aryl Bond Formation via Double C(sp(2))-H Bond Activation: Efficient Synthesis of [3,4]-Fused Oxindoles.
Authors of publication	Bunescu, Ala; Piou, Tiffany; Wang, Qian; Zhu, Jieping
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	334 - 337
a	8.922 ± 0.0005 Å
b	16.7585 ± 0.0007 Å
c	11.2263 ± 0.0006 Å
α	90°
β	108.038 ± 0.006°
γ	90°
Cell volume	1596.05 ± 0.15 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 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	0.0432
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
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.	1518614.cif
130395	2015-02-04	cif/ Adding structures of 1518614 via cif-deposit CGI script.	1518614.cif