Crystallography Open Database

Information card for entry 1552676

Preview

Structure parameters

Common name	Au-46
Chemical name	(1S,3aS,3bR,5S,5aS,6S,7R,8R,10aR,10bS)-1-isopropyl-3a,5a,8,10b-tetramethyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,10,10a,10b,11-hexadecahydro-6,8-epoxycyclohepta[a]cyclopenta[f]naphthalene-5,7-diol
Formula	C26 H41 Cl3 O3
Calculated formula	C26 H41 Cl3 O3
SMILES	ClC(Cl)Cl.O[C@H]1C[C@H]2[C@]3(C(=CC[C@@]2([C@@H]2[C@@]1([C@H]1[C@@H](O)[C@](CC2)(C)O1)C)C)[C@H](C(C)C)CC3)C
Title of publication	Asperunguisins A-F, Cytotoxic Asperane Sesterterpenoids from the Endolichenic Fungus Aspergillus unguis.
Authors of publication	Li, Yue-Lan; Gao, Yun; Liu, Chun-Yu; Sun, Chun-Jing; Zhao, Zun-Tian; Lou, Hong-Xiang
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	6
Pages of publication	1527 - 1534
a	7.6111 ± 0.0003 Å
b	14.1236 ± 0.0006 Å
c	25.26 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2715.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0869
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	1552676.cif
222201	2019-11-04	cif/ Adding structures of 1552676 via cif-deposit CGI script.	1552676.cif