Crystallography Open Database

Information card for entry 1552583

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Structure parameters

Common name	Heliojatrone C
Chemical name	Heliojatrone C
Formula	C34 H43 Cl3 O9
Calculated formula	C34 H43 Cl3 O9
SMILES	O([C@H]1[C@@H](C[C@@]2(OC(=O)C)[C@H]1/C=C(/[C@H](OC(=O)C)CC(=O)[C@@H](C=C(C)C)[C@@H]([C@H]2OC(=O)C)C)C)C)C(=O)c1ccccc1.ClC(Cl)Cl
Title of publication	Macrocyclic Diterpenoids from <i>Euphorbia helioscopia</i> and Their Potential Anti-inflammatory Activity.
Authors of publication	Su, Jun-Cheng; Cheng, Wen; Song, Jian-Guo; Zhong, Yuan-Lin; Huang, Xiao-Jun; Jiang, Ren-Wang; Li, Yao-Lan; Li, Man-Mei; Ye, Wen-Cai; Wang, Ying
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	10
Pages of publication	2818 - 2827
a	10.4846 ± 0.0007 Å
b	13.8805 ± 0.001 Å
c	24.7259 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3598.4 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.041
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 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.	1552583.cif
222104	2019-11-04	cif/ Adding structures of 1552583 via cif-deposit CGI script.	1552583.cif