Crystallography Open Database

Information card for entry 1553283

Preview

Coordinates	1553283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 O4
Calculated formula	C30 H36 O4
SMILES	O=C1[C@@]2(CC=C(C)C)C[C@H]3C([C@]1(C(=O)c1ccccc1)C(=O)[C@]1([C@H](C3)C(C)(C)CC1)C2=O)(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	10.7509 ± 0.0001 Å
b	7.7655 ± 0.0001 Å
c	14.8907 ± 0.0002 Å
α	90°
β	99.69°
γ	90°
Cell volume	1225.43 ± 0.03 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	0.0297
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
234050 (current)	2019-11-23	cif/ Adding structures of 1553283 via cif-deposit CGI script.	1553283.cif