Crystallography Open Database

Information card for entry 1544822

Preview

Coordinates	1544822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 N2 O2
Calculated formula	C14 H10 N2 O2
SMILES	c1cc(c2c(c1)cccn2)N1C(=O)[C@H]2[C@@H](C1=O)C2
Title of publication	Cobalt catalyzed carbonylation of unactivated C(sp(3))-H bonds.
Authors of publication	Barsu, Nagaraju; Bolli, Shyam Kumar; Sundararaju, Basker
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	2431 - 2435
a	8.2 ± 0.0008 Å
b	12.4012 ± 0.0012 Å
c	21.182 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2154 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1398
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
196363 (current)	2017-05-06	cif/ Updating files of 1544822, 1544823 Original log message: Adding full bibliography for 1544822--1544823.cif.	1544822.cif
193738	2017-03-05	cif/ Updating files of 1544822, 1544823 Original log message: Adding full bibliography for 1544822--1544823.cif.	1544822.cif
189285	2016-12-21	cif/ Adding structures of 1544822, 1544823 via cif-deposit CGI script.	1544822.cif