Crystallography Open Database

Information card for entry 1502802

Preview

Coordinates	1502802.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H34 N2 O10 S2
Calculated formula	C20 H34 N2 O10 S2
SMILES	S([C@@]12N([C@H]3[C@@H](C2)C(=O)CC[C@@H]3O)C(=O)[C@@]2(SC)N(C1=O)[C@H]1[C@@H](C2)C(=O)CC[C@@H]1O)C.O.O.O.O
Title of publication	Thiodiketopiperazines produced by the endophytic fungus Epicoccum nigrum.
Authors of publication	Wang, Jia-Ming; Ding, Guang-Zhi; Fang, Lei; Dai, Jun-Gui; Yu, Shi-Shan; Wang, Ying-Hong; Chen, Xiao-Guang; Ma, Shuang-Gang; Qu, Jing; Xu, Song; Du, Dan
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	7
Pages of publication	1240 - 1249
a	10.949 ± 0.002 Å
b	8.7488 ± 0.0017 Å
c	13.036 ± 0.003 Å
α	90°
β	99.22 ± 0.03°
γ	90°
Cell volume	1232.6 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1502802.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502802.cif
36762	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502802 via cif-deposit CGI script.	1502802.cif