Crystallography Open Database

Information card for entry 1513820

Preview

Structure parameters

Formula	C15 H18 O4
Calculated formula	C15 H18 O4
SMILES	O=C1C=CC2[C@]3([C@@]1([C@H](O)[C@H]([C@](O)(C3)C(=O)C=2)C)C)C
Title of publication	Periconianone A, a New 6/6/6 Carbocyclic Sesquiterpenoid from Endophytic Fungus Periconia sp. with Neural Anti-inflammatory Activity.
Authors of publication	Zhang, Dewu; Ge, Hanlin; Zou, Jian-Hua; Tao, Xiaoyu; Chen, Ridao; Dai, Jungui
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	1410 - 1413
a	7.618 ± 0.005 Å
b	8.981 ± 0.005 Å
c	18.678 ± 0.012 Å
α	90°
β	93.644 ± 0.01°
γ	90°
Cell volume	1275.3 ± 1.4 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373 ± 2 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	0.0422
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 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.	1513820.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.	1513820.cif
106787	2014-03-16	cif/ Adding structures of 1513820 via cif-deposit CGI script.	1513820.cif