Crystallography Open Database

Information card for entry 1518656

Preview

Coordinates	1518656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N4 O
Calculated formula	C13 H10 N4 O
SMILES	O=C1CCCc2n(c(cc12)C#N)c1ncccn1
Title of publication	Cobalt-Catalyzed C-H Cyanation of (Hetero)arenes and 6-Arylpurines with N-Cyanosuccinimide as a New Cyanating Agent.
Authors of publication	Pawar, Amit B.; Chang, Sukbok
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	660 - 663
a	6.9373 ± 0.0006 Å
b	8.2261 ± 0.0007 Å
c	9.7516 ± 0.0008 Å
α	85.814 ± 0.004°
β	78.171 ± 0.004°
γ	89.197 ± 0.004°
Cell volume	543.22 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0378
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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.	1518656.cif
133006	2015-03-04	cif/ Updating files of 1518655, 1518656, 1518657 Original log message: Adding full bibliography for 1518655--1518657.cif.	1518656.cif
130879	2015-02-04	cif/ Adding structures of 1518656 via cif-deposit CGI script.	1518656.cif