Crystallography Open Database

Information card for entry 7228625

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Structure parameters

Formula	C19 H22 N2 O6 S2
Calculated formula	C19 H22 N2 O6 S2
SMILES	S1[C@@]23N(C(=O)[C@@]4(SC)N(C2=O)[C@H]2[C@H](C(=O)CC[C@@H]2O)C4)[C@@H]2[C@@H](O)C=C[C@H]1[C@]2(O)C3
Title of publication	Eutypellazines A–M, thiodiketopiperazine-type alkaloids from deep sea derived fungus Eutypella sp. MCCC 3A00281
Authors of publication	Niu, Siwen; Liu, Dong; Shao, Zongze; Proksch, Peter; Lin, Wenhan
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	53
Pages of publication	33580
a	8.27744 ± 0.00017 Å
b	10.60684 ± 0.0002 Å
c	21.3739 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1876.57 ± 0.06 Å³
Cell temperature	102.4 K
Ambient diffraction temperature	102.4 K
Number of distinct elements	5
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	0.033
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228625.cif
198359	2017-07-04	cif/ Adding structures of 7228623, 7228624, 7228625, 7228626, 7228627 via cif-deposit CGI script.	7228625.cif