Crystallography Open Database

Information card for entry 1553347

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Structure parameters

Formula	C27 H40 O9
Calculated formula	C27 H40 O9
SMILES	COC(=O)[C@@](O)(C(=O)[C@@]1(C(=C)C[C@H]2[C@@]3(C)[C@@H](C([C@H](O)CC3)(C)C)C(=O)[C@@H](O)[C@]2(C)[C@H]1C(=O)OC)C)C
Title of publication	BACE1 Inhibitory Meroterpenoids from Aspergillus terreus.
Authors of publication	Qi, Changxing; Liu, Mengting; Zhou, Qun; Gao, Weixi; Chen, Chunmei; Lai, Yongji; Hu, Zhengxi; Xue, Yongbo; Zhang, Jinwen; Li, Dongyan; Li, Xiao-Nian; Zhang, Qing; Wang, Jianping; Zhu, Hucheng; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2018
Journal volume	81
Journal issue	9
Pages of publication	1937 - 1945
a	7.8574 ± 0.0002 Å
b	11.5792 ± 0.0002 Å
c	28.3079 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2575.52 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0263
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	1553347.cif
234144	2019-11-23	cif/ Adding structures of 1553347 via cif-deposit CGI script.	1553347.cif