Crystallography Open Database

Information card for entry 1553284

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Structure parameters

Formula	C30 H44 O5
Calculated formula	C30 H44 O5
SMILES	OC1=C(C(=O)C(C)C)C(=O)C(CC=C(C)C)(C(=C1C[C@H]1[C@H](C(=C)C)CC[C@]1(O)C)O)CC=C(C)C
Title of publication	Polycyclic Polyprenylated Acylphloroglucinol Congeners Possessing Diverse Structures from Hypericum henryi.
Authors of publication	Yang, Xing-Wei; Li, Ming-Ming; Liu, Xia; Ferreira, Daneel; Ding, Yuanqing; Zhang, Jing-Jing; Liao, Yang; Qin, Hong-Bo; Xu, Gang
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	4
Pages of publication	885 - 895
a	10.0575 ± 0.0003 Å
b	16.0634 ± 0.0004 Å
c	17.39 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2809.49 ± 0.13 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	0.0346
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	1553284.cif
234051	2019-11-23	cif/ Adding structures of 1553284 via cif-deposit CGI script.	1553284.cif