Crystallography Open Database

Information card for entry 1559692

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Structure parameters

Formula	C58 H58 N4 O8
Calculated formula	C58 H58 N4 O8
SMILES	[C@H]1(O[C@H]([C@H]2[C@@H](O[C@H]([C@@H]12)CC(=O)CCc1ccc(O)cc1)c1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1)c1ccc(O)cc1.c1ccccn1.n1ccccc1.c1ccccn1.n1ccccc1
Title of publication	Neuroprotective and Anti-inflammatory Ditetrahydrofuran-Containing Diarylheptanoids from <i>Tacca chantrieri</i>.
Authors of publication	Yang, Yue; Gong, Qi; Wang, Wei; Mao, Ying-Le; Wang, Xiao-Rong; Yao, Sheng; Zhang, Hai-Yan; Tang, Chunping; Ye, Yang
Journal of publication	Journal of natural products
Year of publication	2020
a	31.36 ± 0.005 Å
b	5.4501 ± 0.0008 Å
c	14.626 ± 0.002 Å
α	90°
β	94.939 ± 0.009°
γ	90°
Cell volume	2490.5 ± 0.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1559692.cif
259419	2020-12-02	cif/ Adding structures of 1559692 via cif-deposit CGI script.	1559692.cif