Crystallography Open Database

Information card for entry 4024975

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Structure parameters

Chemical name	2-(3-fluorophenyl)-5-methoxybenzofuran ?
Formula	C15 H11 F O2
Calculated formula	C15 H11 F O2
SMILES	o1c(cc2cc(ccc12)OC)c1cc(ccc1)F
Title of publication	A Direct Approach to 5-Hydroxybenzofurans via a Platinum-Catalyzed Domino Rearrangement/5-endo-dig Cyclization Reaction of Quinols
Authors of publication	Ikyon Kim; Kyungsun Kim; Jungeun Choi
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	8492 - 8495
a	13.6138 ± 0.0002 Å
b	15.0083 ± 0.0003 Å
c	5.7777 ± 0.0001 Å
α	90°
β	101.381 ± 0.001°
γ	90°
Cell volume	1157.29 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0853
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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