Crystallography Open Database

Information card for entry 7159179

Preview

Coordinates	7159179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 O5
Calculated formula	C20 H16 O5
Title of publication	Access to functionalized 2-pyrones through cascade reactions of α-halothioesters involving DBU-derived ammonium ylides.
Authors of publication	Chen, Liying; Di, Huiming; Liu, Jian; Zhang, Jinfeng; Wang, Bingfu; Jin, Hui; Zhang, Lixin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	18
Pages of publication	3756 - 3760
a	5.588 ± 0.009 Å
b	8.349 ± 0.013 Å
c	17.87 ± 0.03 Å
α	77.93 ± 0.04°
β	87.12 ± 0.04°
γ	85.92 ± 0.04°
Cell volume	813 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1139
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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