Crystallography Open Database

Information card for entry 1553282

Preview

Coordinates	1553282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H54 O5
Calculated formula	C36 H54 O5
SMILES	O1C2=C(CC=C(C)C)C(=O)[C@]3(C[C@@H]([C@]([C@@]2(C3=O)C(=O)[C@H](CC)C)(CC[C@H]1C(O)(C)C)C)CC=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	9.3216 ± 0.0004 Å
b	13.2025 ± 0.0006 Å
c	13.8291 ± 0.0006 Å
α	90°
β	107.968 ± 0.001°
γ	90°
Cell volume	1618.92 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1822
Weighted residual factors for all reflections included in the refinement	0.1827
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
234048 (current)	2019-11-23	cif/ Adding structures of 1553282 via cif-deposit CGI script.	1553282.cif