Crystallography Open Database

Information card for entry 1540689

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Structure parameters

Formula	C24 H32 O6
Calculated formula	C24 H32 O6
SMILES	O1[C@@]2([C@@H](C[C@@]34OC(=O)C[C@]4(OC(=O)C=C13)C)C[C@H](O)C(=CCC(C=CC2)(C)C)C)C
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	6.30022 ± 0.0001 Å
b	15.0054 ± 0.0002 Å
c	23.3482 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2207.28 ± 0.09 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	0.0417
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
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.	1540689.cif
173583	2016-01-06	cif/ Updating files of 1540688, 1540689, 1540690 Original log message: Adding full bibliography for 1540688--1540690.cif.	1540689.cif
171521	2015-12-15	cif/ Adding structures of 1540689 via cif-deposit CGI script.	1540689.cif