Crystallography Open Database

Information card for entry 1513371

Preview

Coordinates	1513371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H16 O5
Calculated formula	C11 H16 O5
SMILES	O[C@H]1CC[C@H]([C@@]23[C@@H]1O[C@@]([C@@H]3O)(C)OC2=O)C
Title of publication	Dioxatricyclic and Oxabicyclic Polyketides from Trichocladium opacum.
Authors of publication	Chen, Shenxi; Ren, Fengxia; Niu, Shubin; Liu, Xingzhong; Che, Yongsheng
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	1
Pages of publication	9 - 14
a	9.9972 ± 0.0008 Å
b	7.3788 ± 0.0003 Å
c	15.5846 ± 0.001 Å
α	90°
β	103.612 ± 0.007°
γ	90°
Cell volume	1117.34 ± 0.13 Å³
Cell temperature	102.7 K
Ambient diffraction temperature	102.7 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
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.	1513371.cif
104246	2014-03-10	cif/ Adding structures of 1513371 via cif-deposit CGI script.	1513371.cif