Crystallography Open Database

Information card for entry 4514672

Preview

Coordinates	4514672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H11 N O
Calculated formula	C18 H11 N O
SMILES	O=C(c1ccccc1)c1c2ccccc2cc(C#N)c1
Title of publication	Copper-Catalyzed [4+2]-Cycloadditions of Isoxazoles with 2-Alkynylbenzaldehydes To Access Distinct α-Carbonylnaphthalene Derivatives: C(3,4)- versus C(4,5)-Regioselectivity at Isoxazoles
Authors of publication	Giri, Sovan Sundar; Liu, Rai-Shung
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	8
Pages of publication	7328
a	8.2853 ± 0.0005 Å
b	31.984 ± 0.0018 Å
c	19.542 ± 0.0011 Å
α	90°
β	93.546 ± 0.003°
γ	90°
Cell volume	5168.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1554
Weighted residual factors for all reflections included in the refinement	0.1615
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
250444 (current)	2020-04-07	cif/4 Fixing Z values and formulae	4514672.cif
219851	2019-10-28	cif/ Adding structures of 4514672 via cif-deposit CGI script.	4514672.cif