Crystallography Open Database

Information card for entry 1543553

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Structure parameters

Formula	C26 H36 O5
Calculated formula	C26 H36 O5
SMILES	C1CC(=O)C([C@@H]2CC[C@]3([C@H]([C@@]12C)C[C@@]1(C(=C(C(=O)[C@]3(C1=O)C)C(=O)OC)C)C)C)(C)C
Title of publication	Asperterpenes A and B, two unprecedented meroterpenoids from Aspergillus terreus with BACE1 inhibitory activities
Authors of publication	Qi, Changxing; Bao, Jian; Wang, Jianping; Zhu, Hucheng; Xue, Yongbo; Wang, Xiaochuan; Li, Hua; Sun, Weiguang; Gao, Weixi; Lai, Yongji; Chen, Jian-Guo; Zhang, Yonghui
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	10
Pages of publication	6563
a	7.9301 ± 0.0002 Å
b	11.6306 ± 0.0003 Å
c	25.2568 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2329.48 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0345
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543553.cif
187021	2016-10-08	cif/ Updating files of 1543553, 1543554 Original log message: Adding full bibliography for 1543553--1543554.cif.	1543553.cif
183996	2016-06-28	cif/ Adding structures of 1543553, 1543554 via cif-deposit CGI script.	1543553.cif