Crystallography Open Database

Information card for entry 1540690

Preview

Coordinates	1540690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H41.41 O8.71
Calculated formula	C32 H41.422 O8.711
SMILES	OC(=O)/C=C1\O[C@@]2([C@@H](C[C@]31OC(=O)C=C3C)C[C@H](O)[C@]1(Oc3c(C[C@H]1CC(/C=C/C2)(C)C)c(cc(O)c3)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	10.0518 ± 0.0002 Å
b	13.1222 ± 0.0002 Å
c	21.7957 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2874.89 ± 0.1 Å³
Cell temperature	100.1 K
Ambient diffraction temperature	100.1 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	0.0372
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1540690.cif
171522	2015-12-15	cif/ Adding structures of 1540690 via cif-deposit CGI script.	1540690.cif