Crystallography Open Database

Information card for entry 4125096

Preview

Coordinates	4125096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 O5
Calculated formula	C10 H14 O5
SMILES	O=C(OC)/C(=C/O/C=C(/C(=O)OC)C)C
Title of publication	Radical Isomerization and Cycloisomerization Initiated by H• Transfer.
Authors of publication	Li, Gang; Kuo, Jonathan L.; Han, Arthur; Abuyuan, Janine M.; Young, Lily C.; Norton, Jack R.; Palmer, Joshua H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	24
Pages of publication	7698 - 7704
a	3.9342 ± 0.0005 Å
b	27.324 ± 0.003 Å
c	9.9305 ± 0.0014 Å
α	90°
β	96.314 ± 0.0015°
γ	90°
Cell volume	1061 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 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	0.0438
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
184933 (current)	2016-08-05	cif/ Updating files of 4125096 Original log message: Adding full bibliography for 4125096.cif.	4125096.cif
183316	2016-06-11	cif/ Adding structures of 4125096 via cif-deposit CGI script.	4125096.cif