Crystallography Open Database

Information card for entry 1504971

Preview

Coordinates	1504971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24 O8
Calculated formula	C16 H24 O8
SMILES	O[C@@]1(C(=O)C[C@@H]([C@@H](C(=O)OC)C1)C(=O)OC)CC(=O)OC(C)(C)C.O[C@]1(C(=O)C[C@H]([C@H](C(=O)OC)C1)C(=O)OC)CC(=O)OC(C)(C)C
Title of publication	Base-catalyzed Diels-Alder reactions of 2H-pyran-2,5-diones: a mild approach to basiliolide B.
Authors of publication	Zhou, Xiongfei; Wu, Wanqing; Liu, Xiaozu; Lee, Chi-Sing
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	24
Pages of publication	5525 - 5528
a	6.0385 ± 0.0003 Å
b	11.2413 ± 0.0006 Å
c	13.3832 ± 0.0008 Å
α	93.881 ± 0.004°
β	91.237 ± 0.004°
γ	95.11 ± 0.004°
Cell volume	902.43 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0641
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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.	1504971.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504971.cif
42510	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504971 via cif-deposit CGI script.	1504971.cif