Crystallography Open Database

Information card for entry 7155637

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Coordinates	7155637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 I O2
Calculated formula	C15 H9 I O2
SMILES	IC1=C(OC(=O)c2c1cccc2)c1ccccc1
Title of publication	Divergent syntheses of iodinated isobenzofuranones and isochromenones by iodolactonization of 2-alkynylbenzoic acids in ionic liquids
Authors of publication	Mancuso, Raffaella; Pomelli, Christian Silvio; Malafronte, Francesco; Maner, Asif; Marino, Nadia; Chiappe, Cinzia; Gabriele, Bartolo
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	18.8983 ± 0.0013 Å
b	5.7625 ± 0.0004 Å
c	13.2709 ± 0.0012 Å
α	90°
β	116.426 ± 0.008°
γ	90°
Cell volume	1294.21 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.1954
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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