Crystallography Open Database

Information card for entry 4036429

Preview

Coordinates	4036429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 O4
Calculated formula	C16 H14 O4
SMILES	O1c2c(C(OC(=O)c3ccc(OC)cc3)C1)cccc2
Title of publication	Metal-Free Coupling of 2-Vinylphenols and Carboxylic Acids: An Access to 3-Acyloxy-2,3-dihydrobenzofurans.
Authors of publication	Chen, Jijun; Shao, Ying; Zheng, Hao; Cheng, Jiang; Wan, Xiaobing
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	21
Pages of publication	10734 - 10741
a	11.3083 ± 0.0006 Å
b	7.5075 ± 0.0004 Å
c	30.7521 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2610.8 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0956
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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