Crystallography Open Database

Information card for entry 1540688

Preview

Coordinates	1540688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H26 O4
Calculated formula	C15 H26 O4
SMILES	O[C@@H]1/C(=C\CC(C)([C@@H]2O[C@H]2C[C@]2(O[C@@H]2C1)C)C)C.O
Title of publication	Phomanolides A and B from the Fungus Phoma sp.: Meroterpenoids Derived from a Putative Tropolonic Sesquiterpene via Hetero-Diels-Alder Reactions.
Authors of publication	Zhang, Jinyu; Liu, Ling; Wang, Bo; Zhang, Yang; Wang, Lili; Liu, Xingzhong; Che, Yongsheng
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	12
Pages of publication	3058 - 3066
a	8.28899 ± 0.00019 Å
b	11.8587 ± 0.0002 Å
c	15.3047 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1504.4 ± 0.05 Å³
Cell temperature	98.8 K
Ambient diffraction temperature	98.8 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	0.0359
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
173583 (current)	2016-01-06	cif/ Updating files of 1540688, 1540689, 1540690 Original log message: Adding full bibliography for 1540688--1540690.cif.	1540688.cif
171520	2015-12-15	cif/ Adding structures of 1540688 via cif-deposit CGI script.	1540688.cif