Crystallography Open Database

Information card for entry 7158167

Preview

Coordinates	7158167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 O3
Calculated formula	C16 H12 O3
SMILES	o1c(cc2ccc(OC)cc2c1=O)c1ccccc1
Title of publication	Modular synthesis of 3-substituted isocoumarins <i>via</i> silver-catalyzed aerobic oxidation/<i>6-endo</i> heterocyclization of <i>ortho</i>-alkynylbenzaldehydes.
Authors of publication	Wu, Hao; Wang, Yi-Chun; Shatskiy, Andrey; Li, Qiu-Yan; Liu, Jian-Quan; Kärkäs, Markus D; Wang, Xiang-Shan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	30
Pages of publication	6657 - 6664
a	7.0451 ± 0.0017 Å
b	7.3918 ± 0.0017 Å
c	12.782 ± 0.003 Å
α	76.201 ± 0.003°
β	81.124 ± 0.003°
γ	73.395 ± 0.003°
Cell volume	616.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
268943 (current)	2021-09-06	cif/ Updating files of 7158167 Original log message: Adding full bibliography for 7158167.cif.	7158167.cif
267482	2021-07-13	cif/ Adding structures of 7158167 via cif-deposit CGI script.	7158167.cif