Crystallography Open Database

Information card for entry 4035830

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Coordinates	4035830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 O2
Calculated formula	C16 H12 O2
SMILES	O=C1OC(=C\c2ccc(cc2)C)/c2c1cccc2
Title of publication	Divergent Syntheses of ( Z)-3-Alkylideneisobenzofuran-1(3 H)-ones and 1 H-Isochromen-1-ones by Copper-Catalyzed Cycloisomerization of 2-Alkynylbenzoic Acids in Ionic Liquids.
Authors of publication	Mancuso, Raffaella; Pomelli, Christian S.; Chiappetta, Piera; Gioia, Katia F.; Maner, Asif; Marino, Nadia; Veltri, Lucia; Chiappe, Cinzia; Gabriele, Bartolo
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6673 - 6680
a	8.0167 ± 0.0016 Å
b	8.298 ± 0.0018 Å
c	9.931 ± 0.002 Å
α	76.343 ± 0.012°
β	74.733 ± 0.012°
γ	85.06 ± 0.013°
Cell volume	619.1 ± 0.2 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	0.0897
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1859
Weighted residual factors for all reflections included in the refinement	0.2072
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
227253 (current)	2019-11-11	cif/ Adding structures of 4035830 via cif-deposit CGI script.	4035830.cif