Crystallography Open Database

Information card for entry 7159904

Preview

Coordinates	7159904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 N2 O2
Calculated formula	C11 H10 N2 O2
SMILES	O(C(=O)/C=C(\C)C#N)Cc1ncccc1
Title of publication	Nickel-catalysed regio- and stereoselective hydrocyanation of alkynoates and its mechanistic insights proposed by DFT calculations.
Authors of publication	Arai, Shigeru; Nakazawa, Koichi; Yang, Xiao-Fei; Nakajima, Masaya; Harada, Shinji; Nishida, Atsushi
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	18
Pages of publication	3606 - 3610
a	25.82 ± 0.0006 Å
b	6.09696 ± 0.00014 Å
c	12.748 ± 0.0003 Å
α	90°
β	94.7721 ± 0.0017°
γ	90°
Cell volume	1999.88 ± 0.08 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293267 (current)	2024-07-05	cif/ Updating files of 7159904 Original log message: Adding full bibliography for 7159904.cif.	7159904.cif
291244	2024-04-17	cif/ Adding structures of 7159904 via cif-deposit CGI script.	7159904.cif