Crystallography Open Database

Information card for entry 4030997

Preview

Coordinates	4030997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 O4
Calculated formula	C10 H16 O4
SMILES	O=C1O[C@@H](C1(C)C)[C@@H]1OC(OC1)(C)C
Title of publication	Phosphine-Catalyzed Diastereoselective Synthesis of β-Lactones from Disubstituted Ketenes and α-Chiral Oxyaldehydes.
Authors of publication	Mondal, Mukulesh; Chen, Shi; Othman, Nabil; Wheeler, Kraig A.; Kerrigan, Nessan J.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	11
Pages of publication	5789 - 5794
a	11.711 ± 0.0003 Å
b	5.8434 ± 0.0002 Å
c	15.8296 ± 0.0004 Å
α	90°
β	97.347 ± 0.001°
γ	90°
Cell volume	1074.36 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140160 (current)	2015-07-05	cif/ Updating files of 4030997 Original log message: Adding full bibliography for 4030997.cif.	4030997.cif
136815	2015-05-18	cif/ Adding structures of 4030997 via cif-deposit CGI script.	4030997.cif