Crystallography Open Database

Information card for entry 1546958

Preview

Structure parameters

Formula	C18 H16 O5
Calculated formula	C18 H16 O5
SMILES	Oc1c2c(cc(O)c1)CC(=O)c1c(C[C@H](OC2=O)C)cccc1
Title of publication	Antifungal and Cytotoxic β-Resorcylic Acid Lactones from a Paecilomyces Species.
Authors of publication	Xu, Liangxiong; Wu, Ping; Xue, Jinghua; Molnar, Istvan; Wei, Xiaoyi
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	8
Pages of publication	2215 - 2223
a	5.088 ± 0.0001 Å
b	11.946 ± 0.0002 Å
c	23.4043 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1422.54 ± 0.04 Å³
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.037
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546958.cif
295994	2024-11-19	Renamed data items '_geom_angle_atom_site_symbol_1', '_geom_angle_atom_site_symbol_2', '_geom_angle_atom_site_symbol_3', '_geom_bond_atom_site_symbol_1', '_geom_bond_atom_site_symbol_2', '_geom_torsion_atom_site_symbol_1', '_geom_torsion_atom_site_symbol_2', '_geom_torsion_atom_site_symbol_3', '_geom_torsion_atom_site_symbol_4' to '_geom_angle_atom_site_label_1', '_geom_angle_atom_site_label_2', '_geom_angle_atom_site_label_3', '_geom_bond_atom_site_label_1', '_geom_bond_atom_site_label_2', '_geom_torsion_atom_site_label_1', '_geom_torsion_atom_site_label_2', '_geom_torsion_atom_site_label_3', '_geom_torsion_atom_site_label_4' respectively.	1546958.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1546958.cif
200270	2017-09-07	cif/ Adding structures of 1546958 via cif-deposit CGI script.	1546958.cif