Crystallography Open Database

Information card for entry 4035831

Preview

Coordinates	4035831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 O2
Calculated formula	C15 H10 O2
SMILES	O=C1O/C(=C\c2ccccc2)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	13.1964 ± 0.001 Å
b	17.5953 ± 0.0012 Å
c	14.6919 ± 0.001 Å
α	90°
β	96.304 ± 0.003°
γ	90°
Cell volume	3390.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.042
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
227254 (current)	2019-11-11	cif/ Adding structures of 4035831 via cif-deposit CGI script.	4035831.cif