Crystallography Open Database

Information card for entry 1552667

Preview

Coordinates	1552667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H44 O9
Calculated formula	C33 H44 O9
SMILES	C1(=O)C=C2[C@@]3([C@](CC(=O)O3)(C)O1)C[C@@H]1[C@@](O2)(CC=CC(C[C@H]2[C@](Oc3c(c(C)cc(c3)O)C2)([C@@H](O)C1)C)(C)C)C.CO
Title of publication	Phomanolides C-F from a Phoma sp.: Meroterpenoids Generated via Hetero-Diels-Alder Reactions.
Authors of publication	Zhang, Jinyu; Li, Yumei; Ren, Fengxia; Zhang, Yang; Liu, Xingzhong; Liu, Ling; Che, Yongsheng
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	6
Pages of publication	1678 - 1685
a	22.2561 ± 0.0009 Å
b	16.0137 ± 0.0005 Å
c	8.7122 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3105.05 ± 0.19 Å³
Cell temperature	107 ± 1 K
Ambient diffraction temperature	107 ± 1 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
222192 (current)	2019-11-04	cif/ Adding structures of 1552667 via cif-deposit CGI script.	1552667.cif