Crystallography Open Database

Information card for entry 1553934

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Structure parameters

Formula	C16 H14 O7
Calculated formula	C16 H14 O7
SMILES	o1c(=O)c(c(cc1c1ccc(OC)cc1)C(=O)OC)C(=O)OC
Title of publication	Thiazolium salt-catalyzed [3 + 2 + 1] cyclization for the synthesis of trisubstituted 2-pyrones using arylglyoxals as a carbonyl source
Authors of publication	Xu, Li-Chen; Zhou, Peng; Li, Jia-Zhuo; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	5
Pages of publication	753
a	6.934 ± 0.0005 Å
b	9.4461 ± 0.0008 Å
c	12.5549 ± 0.0011 Å
α	77.759 ± 0.001°
β	76.1 ± 0.001°
γ	88.981 ± 0.002°
Cell volume	779.63 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1689
Residual factor for significantly intense reflections	0.1071
Weighted residual factors for significantly intense reflections	0.2366
Weighted residual factors for all reflections included in the refinement	0.2612
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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