Crystallography Open Database

Information card for entry 4026969

Preview

Coordinates	4026969.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	frojm09
Formula	C27 H21 F3 O9 S
Calculated formula	C27 H21 F3 O9 S
SMILES	S(=O)(=O)(OC1=C([C@@]2(Oc3c([C@]2(O)C1=O)c(OC)cc(OC)c3)c1ccc(OC)cc1)c1ccccc1)C(F)(F)F.S(=O)(=O)(OC1=C([C@]2(Oc3c([C@@]2(O)C1=O)c(OC)cc(OC)c3)c1ccc(OC)cc1)c1ccccc1)C(F)(F)F
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	9.0885 ± 0.0014 Å
b	9.8939 ± 0.0015 Å
c	14.454 ± 0.002 Å
α	85.558 ± 0.003°
β	79.432 ± 0.003°
γ	77.598 ± 0.003°
Cell volume	1246.9 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1319
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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.	4026969.cif
81034	2013-04-13	cif/ Adding structures of 4026969 via cif-deposit CGI script.	4026969.cif