Crystallography Open Database

Information card for entry 4116261

Preview

Coordinates	4116261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H20 O4
Calculated formula	C13 H20 O4
SMILES	O([C@@]12C[C@]1(OC(=O)C)CCCCCC2)C(=O)C
Title of publication	Preparation of Cyclopropanediol: Novel [2 + 1] Cycloaddition Reaction of Bis(iodozincio)methane with 1,2-Diketones
Authors of publication	Katsumi Ukai; Koichiro Oshima; Seijiro Matsubara
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	12047 - 12048
a	12.965 ± 0.001 Å
b	17.957 ± 0.002 Å
c	5.619 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1308.2 ± 0.3 Å³
Cell temperature	296.2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116261.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116261.cif
70842	2013-01-05	cif/ Adding structures of 4116261 via cif-deposit CGI script.	4116261.cif