Crystallography Open Database

Information card for entry 4118517

Preview

Coordinates	4118517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 Br O4
Calculated formula	C14 H13 Br O4
SMILES	Brc1ccc(cc1)[C@@H]1O[C@@H]2CC(=O)C=C[C@]2(C)OO1
Title of publication	An Asymmetric Synthesis of 1,2,4-Trioxane Anticancer Agents via Desymmetrization of Peroxyquinols through a Brønsted Acid Catalysis Cascade
Authors of publication	David M. Rubush; Michelle A. Morges; Barbara J. Rose; Douglas H. Thamm; Tomislav Rovis
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13554 - 13557
a	7.0393 ± 0.0003 Å
b	10.7218 ± 0.0004 Å
c	17.8586 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1347.86 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0548
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
178956 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85.	4118517.cif
76057	2013-03-15	cif/ Adding structures of 4118517 via cif-deposit CGI script.	4118517.cif