Crystallography Open Database

Information card for entry 1558023

Preview

Coordinates	1558023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H8 O5
Calculated formula	C5 H8 O5
SMILES	O1OC(=O)CCC1(OO)C
Title of publication	Synthesis of unstrained Criegee intermediates: inverse α-effect and other protective stereoelectronic forces can stop Baeyer‒Villiger rearrangement of γ-hydroperoxy-γ-peroxylactones
Authors of publication	Vil', Vera A.; Barsegyan, Yana A.; Kuhn, Leah; Ekimova, Maria V.; Semenov, Egor A.; Korlyukov, Alexander A.; Terent'ev, Alexander O.; Alabugin, Igor V.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	20
Pages of publication	5313 - 5322
a	9.8512 ± 0.0013 Å
b	5.7699 ± 0.0008 Å
c	11.7734 ± 0.0016 Å
α	90°
β	102.85 ± 0.003°
γ	90°
Cell volume	652.45 ± 0.15 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257343 (current)	2020-10-06	cif/ Updating files of 1558023 Original log message: Adding full bibliography for 1558023.cif.	1558023.cif
252736	2020-06-05	cif/ Updating files of 1558023 Original log message: Adding full bibliography for 1558023.cif.	1558023.cif
251825	2020-05-06	cif/ Adding structures of 1558023 via cif-deposit CGI script.	1558023.cif