Crystallography Open Database

Information card for entry 1553280

Preview

Coordinates	1553280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H54 O4
Calculated formula	C34 H54 O4
SMILES	O[C@]1(C(=O)[C@H]([C@@](CCC=C(C)C)(C)[C@H](C[C@H](CC=C(C)C)C1=O)CC=C(C)C)C(=O)C(C)C)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	9.3781 ± 0.0002 Å
b	12.6568 ± 0.0003 Å
c	27.0482 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3210.53 ± 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	0.0798
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.2097
Weighted residual factors for all reflections included in the refinement	0.2106
Goodness-of-fit parameter for all reflections included in the refinement	1.186
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
234046 (current)	2019-11-23	cif/ Adding structures of 1553280 via cif-deposit CGI script.	1553280.cif