Crystallography Open Database

Information card for entry 1506456

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Structure parameters

Formula	C20 H22 O6
Calculated formula	C20 H22 O6
SMILES	O1C(=O)[C@H]2C=C3[C@@]45O[C@@H]1[C@@]2([C@@H]4CC[C@@]([C@@H]5C(=O)OC(=C3)OC)(C=C)C)C
Title of publication	Transtaganolides A-D: novel metabolites from Thapsia transtagana.
Authors of publication	Saouf, Abderrahmane; Guerra, Francisco M.; Rubal, Juan J.; Moreno-Dorado, F Javier; Akssira, Mohamed; Mellouki, Fouad; López, Matías; Pujadas, Antonio J.; Jorge, Zacarías D; Massanet, Guillermo M.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	5
Pages of publication	881 - 884
a	10.052 ± 0.004 Å
b	10.322 ± 0.004 Å
c	17.378 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	1803.1 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
201954 (current)	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.	1506456.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.	1506456.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506456.cif
50326	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506456 via cif-deposit CGI script.	1506456.cif