Crystallography Open Database

Information card for entry 1503464

Preview

Coordinates	1503464.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Asperolide A
Formula	C16 H16 O5
Calculated formula	C16 H16 O5
SMILES	O=C1OCC2=C[C@@H]3OC(=O)[C@@]4(C=C[C@H](O)[C@]([C@H]34)(C2=C1)C)C
Title of publication	Asperolides A-C, Tetranorlabdane Diterpenoids from the Marine Alga-Derived Endophytic Fungus Aspergillus wentii EN-48.
Authors of publication	Sun, Hao-Fen; Li, Xiao-Ming; Meng, Li; Cui, Chuan-Ming; Gao, Shu-Shan; Li, Chun-Shun; Huang, Cai-Guo; Wang, Bin-Gui
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	2
Pages of publication	148 - 152
a	17.48 ± 0.04 Å
b	7.99 ± 0.018 Å
c	12.93 ± 0.03 Å
α	90°
β	132.34 ± 0.03°
γ	90°
Cell volume	1335 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1361
Residual factor for significantly intense reflections	0.0922
Weighted residual factors for significantly intense reflections	0.2362
Weighted residual factors for all reflections included in the refinement	0.2889
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1503464.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503464.cif
37846	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503464 via cif-deposit CGI script.	1503464.cif