Crystallography Open Database

Information card for entry 1556714

Preview

Coordinates	1556714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H32 O8
Calculated formula	C27 H32 O8
SMILES	O(C(=O)C)[C@H]1C2=C([C@@]3(CC[C@@]2([C@]24C(=C)[C@@]1(C(=O)[C@]4(O)[C@@H](OC2=O)C)C)C)C=CC(=O)OC3(C)C)C
Title of publication	Structurally Diverse Meroterpenoids from a Marine-Derived Aspergillus sp. Fungus
Authors of publication	Wen, Huiling; Yang, Xiliang; Liu, Qian; Li, Shuangjun; Li, Qin; Zang, Yi; Chen, Chunmei; Wang, Jianping; Zhu, Hucheng; Zhang, Yonghui
Journal of publication	Journal of Natural Products
Year of publication	2019
a	12.2786 ± 0.0001 Å
b	12.9947 ± 0.0001 Å
c	15.2581 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2434.53 ± 0.03 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0296
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245537 (current)	2019-12-24	cif/ Adding structures of 1556714 via cif-deposit CGI script.	1556714.cif