Crystallography Open Database

Information card for entry 1503709

Preview

Coordinates	1503709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N2 O8 S2
Calculated formula	C18 H20 N2 O8 S2
SMILES	S1[C@@]23N(C(=O)[C@@]45S[C@@H]6C(=O)[C@H](C5)[C@H](N4C2=O)[C@@H](O)[C@H]6O)[C@H]2[C@@H](C3)C(=O)C[C@@H]1[C@@H]2O.O
Title of publication	Diketopiperazines from the Cordyceps-colonizing fungus Epicoccum nigrum.
Authors of publication	Guo, Huijuan; Sun, Bingda; Gao, Hao; Chen, Xulin; Liu, Shuchun; Yao, Xinsheng; Liu, Xingzhong; Che, Yongsheng
Journal of publication	Journal of natural products
Year of publication	2009
Journal volume	72
Journal issue	12
Pages of publication	2115 - 2119
a	10.861 ± 0.002 Å
b	6.3257 ± 0.0013 Å
c	13.029 ± 0.003 Å
α	90°
β	97.27 ± 0.03°
γ	90°
Cell volume	887.9 ± 0.3 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	0.0337
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	1503709.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503709.cif
39008	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503709 via cif-deposit CGI script.	1503709.cif