Crystallography Open Database

Information card for entry 1514174

Preview

Coordinates	1514174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 O4
Calculated formula	C20 H28 O4
SMILES	O=C1C[C@@H]([C@]2(C)[C@H]1[C@H]1OCC3=C1[C@@](CCC3=O)(CC2)C)[C@H](C)CO
Title of publication	Guanacastane Diterpenoids from the Plant Endophytic Fungus Cercospora sp.
Authors of publication	Feng, Yu; Ren, Fengxia; Niu, Shubin; Wang, Lin; Li, Li; Liu, Xingzhong; Che, Yongsheng
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	4
Pages of publication	873 - 881
a	8.227 ± 0.0007 Å
b	11.0537 ± 0.0009 Å
c	18.858 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	1714.9 ± 1.2 Å³
Cell temperature	101.8 K
Ambient diffraction temperature	101.8 K
Number of distinct elements	3
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	0.0527
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.7107 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.	1514174.cif
112759	2014-05-04	cif/ Updating files of 1514174, 1514175 Original log message: Adding full bibliography for 1514174--1514175.cif.	1514174.cif
108592	2014-04-02	cif/ Adding structures of 1514174 via cif-deposit CGI script.	1514174.cif