Crystallography Open Database

Information card for entry 1514363

Preview

Coordinates	1514363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H55 N6 O8
Calculated formula	C37 H55 N6 O8
SMILES	Oc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)OC(=O)CCNC([C@@H](NC([C@@H](N(C1=O)C)C(C)C)=O)CC(C)C)=O.CC#N
Title of publication	Cyclohexadepsipeptides of the Isaridin Class from the Marine-Derived Fungus Beauveria felina EN-135.
Authors of publication	Du, Feng-Yu; Zhang, Peng; Li, Xiao-Ming; Li, Chun-Shun; Cui, Chuan-Ming; Wang, Bin-Gui
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	5
Pages of publication	1164
a	9.6584 ± 0.0004 Å
b	19.8105 ± 0.0008 Å
c	11.0401 ± 0.0006 Å
α	90°
β	109.791 ± 0.002°
γ	90°
Cell volume	1987.62 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1514363.cif
115841	2014-06-05	cif/ Updating files of 1514363, 1514364, 1514365 Original log message: Adding full bibliography for 1514363--1514365.cif.	1514363.cif
109977	2014-04-18	cif/ Adding structures of 1514363 via cif-deposit CGI script.	1514363.cif