Crystallography Open Database

Information card for entry 1513437

Preview

Coordinates	1513437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 O3
Calculated formula	C21 H18 O3
SMILES	c1(c(c(cc(c1)c1ccccc1)c1ccccc1)C(=O)OCC)O
Title of publication	Gold-Catalyzed Benzannulation of 5-Hydroxy-3-oxoalk-6-ynoate Esters to o-Phenolic Esters.
Authors of publication	Teo, Wan Teng; Rao, Weidong; Ng, Charmaine Jia Huan; Koh, Shaun Wei Yong; Chan, Philip Wai Hong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1248 - 1251
a	8.9589 ± 0.0003 Å
b	9.9488 ± 0.0004 Å
c	10.2552 ± 0.0004 Å
α	115.145 ± 0.0011°
β	98.6848 ± 0.0012°
γ	96.7865 ± 0.0012°
Cell volume	800.79 ± 0.05 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0473
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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