Crystallography Open Database

Information card for entry 1505828

Preview

Coordinates	1505828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 O5 S
Calculated formula	C22 H30 O5 S
SMILES	S([C@@H]1[C@]2(OC)C([C@]3(OC2=O)CCC[C@H](OCOC)[C@@]13C)(C)C)c1ccccc1.S([C@H]1[C@@]2(OC)C([C@@]3(OC2=O)CCC[C@@H](OCOC)[C@]13C)(C)C)c1ccccc1
Title of publication	Studies directed toward the synthesis of terreulactone A: rapid construction of the A, B, C rings.
Authors of publication	Liu, Haibo; Siegel, Dionicio R.; Danishefsky, Samuel J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	3
Pages of publication	423 - 425
a	10.055 ± 0.002 Å
b	14.345 ± 0.003 Å
c	15.008 ± 0.003 Å
α	90°
β	102.79 ± 0.03°
γ	90°
Cell volume	2111 ± 0.8 Å³
Cell temperature	106 ± 2 K
Ambient diffraction temperature	106 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1066
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
176729 (current)	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.	1505828.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505828.cif
47773	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505828 via cif-deposit CGI script.	1505828.cif