Crystallography Open Database

Information card for entry 7153841

Preview

Coordinates	7153841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 O4
Calculated formula	C12 H14 O4
SMILES	[C@@H]12C=C[C@@H]([C@@]3(C(=CC(C)(C)OO3)C1=O)O)C2.[C@H]12C=C[C@H]([C@]3(C(=CC(C)(C)OO3)C1=O)O)C2
Title of publication	Design, synthesis and evaluation of new tricyclic endoperoxides as potential antiplasmodial agents.
Authors of publication	Ruiz, Jérémy; Mallet-Ladeira, Sonia; Maynadier, Marjorie; Vial, Henri; André-Barrès, Christiane
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	28
Pages of publication	5212 - 5221
a	6.5048 ± 0.0005 Å
b	20.2812 ± 0.0016 Å
c	8.3695 ± 0.0006 Å
α	90°
β	99.728 ± 0.004°
γ	90°
Cell volume	1088.27 ± 0.14 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.056
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153841.cif
119525	2014-07-07	cif/ Updating files of 7153840, 7153841 Original log message: Adding full bibliography for 7153840--7153841.cif.	7153841.cif
114141	2014-05-22	cif/ Adding structures of 7153840, 7153841 via cif-deposit CGI script.	7153841.cif