Crystallography Open Database

Information card for entry 4026967

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Structure parameters

Common name	frojm06
Formula	C26 H22 O6
Calculated formula	C26 H22 O6
SMILES	o1cc(c(c(c1=O)c1c(O)cc(OC)cc1OC)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	11.3933 ± 0.0012 Å
b	9.578 ± 0.001 Å
c	20.154 ± 0.002 Å
α	90°
β	96.663 ± 0.002°
γ	90°
Cell volume	2184.5 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4026967.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026967.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.	4026967.cif
81032	2013-04-13	cif/ Adding structures of 4026967 via cif-deposit CGI script.	4026967.cif