Crystallography Open Database

Information card for entry 1503681

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Structure parameters

Formula	C13 H11 N3 O5 S2
Calculated formula	C13 H11 N3 O5 S2
SMILES	S1S[C@@]2(N(C(=O)[C@]31N(c1cc(N(=O)=O)ccc1C3)C2=O)C)CO
Title of publication	Glionitrin A, an antibiotic-antitumor metabolite derived from competitive interaction between abandoned mine microbes.
Authors of publication	Park, Hyun Bong; Kwon, Hak Cheol; Lee, Chang-Ho; Yang, Hyun Ok
Journal of publication	Journal of natural products
Year of publication	2009
Journal volume	72
Journal issue	2
Pages of publication	248 - 252
a	7.512 ± 0.001 Å
b	6.6024 ± 0.0008 Å
c	15.97 ± 0.003 Å
α	90°
β	100.287 ± 0.005°
γ	90°
Cell volume	779.3 ± 0.2 Å³
Cell temperature	296.1 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 significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.365
Goodness-of-fit parameter for all reflections included in the refinement	1.487
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503681.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1503681.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503681.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503681.cif
38979	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503681 via cif-deposit CGI script.	1503681.cif