Crystallography Open Database

Information card for entry 7230111

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Structure parameters

Common name	(3R,16R)-12-O-β- D-glucopyranosyl-3,11,16-trihydroxy-17(15→16),18(4→3)-diabeo-abieta-4(19),8(9),11(12),13(14)-tetraene-7-one
Chemical name	szemaoenoid A
Formula	C26 H38 O11
Calculated formula	C26 H38 O11
SMILES	O(c1c(O)c2[C@@]3([C@H](C(=C)[C@@](O)(C)CC3)CC(=O)c2cc1C[C@H](O)C)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO.O
Title of publication	Isolation, identification and bioactivities of abietane diterpenoids from Premna szemaoensis
Authors of publication	Pu, De-Bing; Wang, Ting; Zhang, Xing-Jie; Gao, Jun-Bo; Zhang, Rui-Han; Li, Xiao-Nian; Wang, Yong-Mei; Li, Xiao-Li; Wang, He-Yao; Xiao, Wei-Lie
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	12
Pages of publication	6425
a	5.7048 ± 0.0001 Å
b	23.8602 ± 0.0005 Å
c	9.3419 ± 0.0002 Å
α	90°
β	90.604 ± 0.001°
γ	90°
Cell volume	1271.53 ± 0.04 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	0.03
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7230111.cif
206359	2018-02-10	cif/ Adding structures of 7230111, 7230112, 7230113 via cif-deposit CGI script.	7230111.cif