Crystallography Open Database

Information card for entry 4113683

Preview

Coordinates	4113683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 O4
Calculated formula	C17 H19 O4
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	28.105 ± 0.003 Å
b	6.3582 ± 0.0006 Å
c	19.2691 ± 0.0018 Å
α	90°
β	117.599 ± 0.002°
γ	90°
Cell volume	3051.5 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4113683.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113683.cif
66953	2012-09-18	cif/ Adding structures of 4113683 via cif-deposit CGI script.	4113683.cif