Crystallography Open Database

Information card for entry 7228626

Preview

Coordinates	7228626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 N2 O6 S2
Calculated formula	C19 H22 N2 O6 S2
SMILES	S1[C@@]23N([C@H]4[C@H](C(=O)C[C@@H]1[C@@H]4O)C3)C(=O)[C@]1(SC)CC3=CC=C[C@H](O)[C@H]3N1C2=O.O
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	7.6255 ± 0.0004 Å
b	27.2984 ± 0.0013 Å
c	9.2094 ± 0.0005 Å
α	90°
β	90.413 ± 0.005°
γ	90°
Cell volume	1917.02 ± 0.17 Å³
Cell temperature	104.7 K
Ambient diffraction temperature	104.7 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	0.0484
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
198359 (current)	2017-07-04	cif/ Adding structures of 7228623, 7228624, 7228625, 7228626, 7228627 via cif-deposit CGI script.	7228626.cif