Crystallography Open Database

Information card for entry 7228605

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Structure parameters

Formula	C33 H40 O4
Calculated formula	C33 H40 O4
SMILES	O=C1[C@@]2(C(=O)[C@@]34C(=O)[C@@]1(C(=O)c1ccccc1)C([C@H](C2)C[C@@H]4C(C)(C)[C@H](C3)C(=C)C)(C)C)CC=C(C)C
Title of publication	Norsampsone E, an unprecedented decarbonyl polycyclic polyprenylated acylphloroglucinol with a homoadamantyl core from Hypericum sampsonii
Authors of publication	Tian, Wen-Jing; Qiu, Yu-Qin; Chen, Jun-Jie; Yao, Xiao-Jun; Wang, Guang-Hui; Dai, Yi; Chen, Hai-Feng; Yao, Xin-Sheng
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	53
Pages of publication	33113
a	7.7835 ± 0.0006 Å
b	12.1558 ± 0.0008 Å
c	28.405 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2687.5 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.1367
Residual factor for significantly intense reflections	0.0977
Weighted residual factors for significantly intense reflections	0.2371
Weighted residual factors for all reflections included in the refinement	0.275
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228605.cif
198277	2017-06-30	cif/ Adding structures of 7228605, 7228606, 7228607 via cif-deposit CGI script.	7228605.cif