Crystallography Open Database

Information card for entry 1513101

Preview

Coordinates	1513101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 O8 S
Calculated formula	C20 H26 O8 S
SMILES	O1C(=O)Cc2c(c(O)cc(O)c2)C(=O)C[C@@H](SC[C@@H](O)C(=O)OC)CCC[C@@H]1C
Title of publication	Sulfur-Containing Cytotoxic Curvularin Macrolides from Penicillium sumatrense MA-92, a Fungus Obtained from the Rhizosphere of the Mangrove Lumnitzera racemosa.
Authors of publication	Meng, Ling-Hong; Li, Xiao-Ming; Lv, Cui-Ting; Li, Chun-Shun; Xu, Gang-Ming; Huang, Cai-Guo; Wang, Bin-Gui
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	11
Pages of publication	2145 - 2149
a	9.2491 ± 0.0007 Å
b	14.3509 ± 0.0013 Å
c	15.8699 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2106.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1067
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1513101.cif
91697	2013-12-13	cif/ Adding structures of 1513101 via cif-deposit CGI script.	1513101.cif