Crystallography Open Database

Information card for entry 7228607

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Structure parameters

Formula	C33 H42 O5
Calculated formula	C33 H42 O5
SMILES	O=C([C@]12C(=O)[C@]3([C@@]4(OC([C@H]3C[C@@H](C[C@@]4(C2=O)CC=C(C)C)C1(C)C)(C)C)O)CC=C(C)C)c1ccccc1
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	9.8352 ± 0.0005 Å
b	11.51 ± 0.0007 Å
c	49.946 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5654 ± 0.6 Å³
Cell temperature	160 ± 0.14 K
Ambient diffraction temperature	160 ± 0.14 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	0.0573
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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.	7228607.cif
198277	2017-06-30	cif/ Adding structures of 7228605, 7228606, 7228607 via cif-deposit CGI script.	7228607.cif