Crystallography Open Database

Information card for entry 4023844

Preview

Coordinates	4023844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 Cl O2
Calculated formula	C10 H13 Cl O2
SMILES	ClCC1=CC2(OC1=O)CCCCC2
Title of publication	Efficient Synthesis of 3-Chloromethyl-2(5H)-furanones and 3-Chloromethyl- 5,6-dihydropyran-2-ones via the PdCl~2~-Catalyzed Chlorocyclocarbonylation of 2,3- or 3,4-Allenols
Authors of publication	Xin Cheng; Xuefeng Jiang; Yihua Yu; Shengming Ma
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	8960 - 8965
a	6.0231 ± 0.0008 Å
b	18.026 ± 0.003 Å
c	18.643 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2024.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	0.865
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4023844.html