Crystallography Open Database

Information card for entry 1517382

Preview

Coordinates	1517382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O7 S2
Calculated formula	C19 H20 N2 O7 S2
SMILES	N12C(=O)[C@]34N(C(=O)[C@]1(SS3)C[C@@H]1[C@H]2[C@@H](O)[C@@H](OC)CC1=O)[C@H]1[C@H](C4)C(=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	7.2595 ± 0.0007 Å
b	7.5636 ± 0.0005 Å
c	36.246 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1990.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.098
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1595
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1517382.cif
123054	2014-09-06	cif/ Updating files of 1517382, 1517383 Original log message: Adding full bibliography for 1517382--1517383.cif.	1517382.cif
122125	2014-08-18	cif/ Adding structures of 1517382 via cif-deposit CGI script.	1517382.cif