Crystallography Open Database

Information card for entry 4113681

Preview

Coordinates	4113681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 Br O4 Si
Calculated formula	C29 H30 Br O4 Si
Title of publication	Total Synthesis of the Quinone Epoxide Dimer (+)-Torreyanic Acid: Application of a Biomimetic Oxidation/Electrocyclization/Diels-Alder Dimerization Cascade1
Authors of publication	Chaomin Li; Richard P. Johnson; John A. Porco
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	5095 - 5106
a	18.137 ± 0.003 Å
b	14.917 ± 0.002 Å
c	10.2722 ± 0.0017 Å
α	90°
β	95.999 ± 0.005°
γ	90°
Cell volume	2763.9 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0741
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	0.941
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178907 (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 4/11/36.	4113681.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113681.cif
66951	2012-09-18	cif/ Adding structures of 4113681 via cif-deposit CGI script.	4113681.cif