Crystallography Open Database

Information card for entry 1503465

Preview

Coordinates	1503465.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	wentilactone B
Formula	C16 H18 O5
Calculated formula	C16 H18 O5
SMILES	C1[C@H](C[C@@]2([C@H]3[C@H](C=C4C(=CC(=O)OC4)[C@]13C)OC2=O)C)O
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	7.7085 ± 0.0015 Å
b	9.851 ± 0.002 Å
c	10.445 ± 0.002 Å
α	80.9 ± 0.03°
β	69.55 ± 0.03°
γ	67.39 ± 0.03°
Cell volume	685.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.2007
Weighted residual factors for all reflections included in the refinement	0.2101
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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.	1503465.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503465.cif
37847	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503465 via cif-deposit CGI script.	1503465.cif