Crystallography Open Database

Information card for entry 1518613

Preview

Coordinates	1518613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 N O
Calculated formula	C22 H17 N O
SMILES	O=C1N(c2c3C1(c1c(c3ccc2)cccc1)Cc1ccccc1)C
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	8.8912 ± 0.0013 Å
b	16.859 ± 0.003 Å
c	11.238 ± 0.0011 Å
α	90°
β	108.555 ± 0.008°
γ	90°
Cell volume	1597 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0618
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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.	1518613.cif
130393	2015-02-04	cif/ Adding structures of 1518613 via cif-deposit CGI script.	1518613.cif