Crystallography Open Database

Information card for entry 1517383

Preview

Coordinates	1517383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N2 O6 S2
Calculated formula	C18 H20 N2 O6 S2
SMILES	S1S[C@@]23N(C(=O)[C@@]41N(C2=O)[C@H]1[C@H](C4)[C@@H](O)C=C[C@@H]1O)[C@H]1[C@H](C3)[C@@H](O)C=C[C@@H]1O
Title of publication	Brocazines A-F, Cytotoxic Bisthiodiketopiperazine Derivatives from Penicillium brocae MA-231, an Endophytic Fungus Derived from the Marine Mangrove Plant Avicennia marina.
Authors of publication	Meng, Ling-Hong; Li, Xiao-Ming; Lv, Cui-Ting; Huang, Cai-Guo; Wang, Bin-Gui
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	8
Pages of publication	1921
a	16.7824 ± 0.0011 Å
b	8.1768 ± 0.0004 Å
c	7.5091 ± 0.0003 Å
α	90°
β	107.502 ± 0.002°
γ	90°
Cell volume	982.74 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	1517383.cif
123054	2014-09-06	cif/ Updating files of 1517382, 1517383 Original log message: Adding full bibliography for 1517382--1517383.cif.	1517383.cif
122126	2014-08-18	cif/ Adding structures of 1517383 via cif-deposit CGI script.	1517383.cif