Crystallography Open Database

Information card for entry 1518178

Preview

Coordinates	1518178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 N O2
Calculated formula	C22 H15 N O2
SMILES	O1c2c(c3n(Cc4ccccc4)c4ccccc4c3C1=O)cccc2
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	8.4366 ± 0.0006 Å
b	8.812 ± 0.0006 Å
c	11.1014 ± 0.0008 Å
α	83.374 ± 0.006°
β	87.099 ± 0.006°
γ	87.095 ± 0.006°
Cell volume	817.91 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1082
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1518178.cif
131501	2015-02-08	cif/ Updating files of 1518178, 1518179 Original log message: Adding full bibliography for 1518178--1518179.cif.	1518178.cif
126218	2014-11-04	cif/ Adding structures of 1518178 via cif-deposit CGI script.	1518178.cif