Crystallography Open Database

Information card for entry 1513372

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Structure parameters

Formula	C11 H14 O5
Calculated formula	C11 H14 O5
SMILES	O[C@H]1C=C[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	9.9909 ± 0.0003 Å
b	7.57278 ± 0.00019 Å
c	13.7572 ± 0.0004 Å
α	90°
β	90.46 ± 0.003°
γ	90°
Cell volume	1040.82 ± 0.05 Å³
Cell temperature	101.5 K
Ambient diffraction temperature	101.5 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	0.0435
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513372.cif
176729	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.	1513372.cif
104247	2014-03-10	cif/ Adding structures of 1513372 via cif-deposit CGI script.	1513372.cif