Crystallography Open Database

Information card for entry 4026968

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Structure parameters

Common name	frojm08
Formula	C30 H30 O8
Calculated formula	C30 H30 O8
SMILES	O1[C@@]2(OCC)[C@H](OC(=O)OC)[C@@H](C(=C2c2c(OC)cc(OC)cc12)c1ccc(OC)cc1)c1ccccc1.O1[C@]2(OCC)[C@@H](OC(=O)OC)[C@H](C(=C2c2c(OC)cc(OC)cc12)c1ccc(OC)cc1)c1ccccc1
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	9.8878 ± 0.0006 Å
b	11.5836 ± 0.0007 Å
c	12.5674 ± 0.0008 Å
α	76.497 ± 0.001°
β	85.255 ± 0.001°
γ	66.263 ± 0.001°
Cell volume	1281.13 ± 0.14 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026968.cif
178448	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.	4026968.cif
81033	2013-04-13	cif/ Adding structures of 4026968 via cif-deposit CGI script.	4026968.cif