Crystallography Open Database

Information card for entry 1554800

Preview

Structure parameters

Formula	C29 H44 O6
Calculated formula	C29 H44 O6
SMILES	O[C@]1([C@@H](C[C@@]2(C(=O)C(=C(OC)[C@@](C2=O)(CC=C(C)C)C)C(=C\C(C)C)/OC)CC(=O)C)CCC1)C
Title of publication	The absolute configurations of hyperilongenols A–C: rare 12,13-seco-spirocyclic polycyclic polyprenylated acylphloroglucinols with enolizable β,β′-tricarbonyl systems from Hypericum longistylum Oliv.
Authors of publication	Zhang, Na; Shi, Zhengyi; Guo, Yi; Xie, Shuangshuang; Qiao, Yuben; Li, Xiao-Nian; Xue, Yongbo; Luo, Zengwei; Zhu, Hucheng; Chen, Chunmei; Hu, Linzhen; Zhang, Yonghui
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	9
Pages of publication	1491
a	12.0011 ± 0.0003 Å
b	13.3921 ± 0.0003 Å
c	17.7454 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2852.04 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0316
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554800.cif
238126	2019-11-24	cif/ Adding structures of 1554799, 1554800, 1554801 via cif-deposit CGI script.	1554800.cif