Crystallography Open Database

Information card for entry 1518179

Preview

Coordinates	1518179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 N O2
Calculated formula	C22 H17 N O2
SMILES	O=C(Oc1ccccc1)c1cn(c2c1cccc2)Cc1ccccc1
Title of publication	Pd-catalyzed C-H carbonylation of (hetero)arenes with formates and intramolecular dehydrogenative coupling: a shortcut to indolo[3,2-c]coumarins.
Authors of publication	Wu, Jie; Lan, Jingbo; Guo, Siyuan; You, Jingsong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	5862 - 5865
a	11.7149 ± 0.00016 Å
b	11.30687 ± 0.00012 Å
c	13.08437 ± 0.00017 Å
α	90°
β	95.1593 ± 0.0012°
γ	90°
Cell volume	1726.12 ± 0.04 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 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	0.0515
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 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.	1518179.cif
131501	2015-02-08	cif/ Updating files of 1518178, 1518179 Original log message: Adding full bibliography for 1518178--1518179.cif.	1518179.cif
126219	2014-11-04	cif/ Adding structures of 1518179 via cif-deposit CGI script.	1518179.cif