Crystallography Open Database

Information card for entry 1516072

Preview

Coordinates	1516072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 N2 O
Calculated formula	C19 H16 N2 O
SMILES	O=C(Nc1ccc(C)cc1)c1c(c2ncccc2)cccc1
Title of publication	Ru(II)-catalyzed amidation of 2-arylpyridines with isocyanates via C-H activation
Authors of publication	Muralirajan, Krishnamoorthy; Parthasarathy, Kanniyappan; Cheng, Chien-Hong
Journal of publication	Organic Letters
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	4262 - 4265
a	9.1206 ± 0.0003 Å
b	10.6882 ± 0.0003 Å
c	16.4955 ± 0.0005 Å
α	100.445 ± 0.001°
β	99.399 ± 0.001°
γ	93.992 ± 0.002°
Cell volume	1551.97 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0776
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1968
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1508356
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1516072.html