Crystallography Open Database

Information card for entry 1506662

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Structure parameters

Formula	C26 H22 O5
Calculated formula	C26 H22 O5
SMILES	O1c2c(C(=CC1=Cc1ccccc1)C(=O)c1ccc(cc1)OC)c(cc(c2)OC)OC
Title of publication	Stereospecific synthesis of (+/-)-1,2-anhydro methyl rocaglate.
Authors of publication	Magnus, Philip; Stent, Matthew A. H.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	18
Pages of publication	3853 - 3855
a	7.115 ± 0.0002 Å
b	10.4338 ± 0.0004 Å
c	14.1498 ± 0.0005 Å
α	89.289 ± 0.002°
β	90.728 ± 0.002°
γ	107.279 ± 0.002°
Cell volume	1002.9 ± 0.06 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.1239
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1643
Goodness-of-fit parameter for all reflections included in the refinement	1.171
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506662.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506662.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506662.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506662.cif
50481	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506662 via cif-deposit CGI script.	1506662.cif