Crystallography Open Database

Information card for entry 4026966

Preview

Coordinates	4026966.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	frojm03
Formula	C28 H26 O6
Calculated formula	C28 H26 O6
SMILES	O1[C@]2([C@@H](C(=O)C(OCC)=C2c2c(OC)cc(OC)cc12)c1ccccc1)c1ccc(OC)cc1.O1[C@@]2([C@H](C(=O)C(OCC)=C2c2c(OC)cc(OC)cc12)c1ccccc1)c1ccc(OC)cc1
Title of publication	Total Synthesis of (\±)-Rocaglamide via Oxidation-Initiated Nazarov Cyclization
Authors of publication	John A. Malona; Kevin Cariou; William T. Spencer; Alison J. Frontier
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1891 - 1908
a	10.8038 ± 0.001 Å
b	23.985 ± 0.002 Å
c	8.7832 ± 0.0008 Å
α	90°
β	102.021 ± 0.001°
γ	90°
Cell volume	2226.1 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0731
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178448 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026966.cif
81031	2013-04-13	cif/ Adding structures of 4026966 via cif-deposit CGI script.	4026966.cif