Crystallography Open Database

Information card for entry 4518528

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Structure parameters

Chemical name	Linderaggrenolide A
Formula	C31 H38 O8
Calculated formula	C31 H38 O8
SMILES	O1C(=O)C(=C2[C@H](O)[C@H]3C(=C)[C@@H]4[C@H]([C@]3(C)C[C@@]12O[C@H]1O[C@]2(OC)[C@@]3(O[C@]13C)[C@H](O)[C@@H]1[C@](C2)(C)[C@H]2[C@@H](C1=C)C2)C4)C
Title of publication	Linderaggrenolides A–N, Oxygen-Conjugated Sesquiterpenoid Dimers from the Roots of Lindera aggregata
Authors of publication	Liu, Xin; Fu, Jing; Yang, Ji; Huang, Ancheng C.; Li, Run-Feng; Bai, Li-Ping; Liu, Liang; Jiang, Zhi-Hong; Zhu, Guo-Yuan
Journal of publication	ACS Omega
Year of publication	2021
Journal volume	6
Journal issue	8
Pages of publication	5898 - 5909
a	8.0424 ± 0.00005 Å
b	13.88872 ± 0.00007 Å
c	25.03583 ± 0.00014 Å
α	90°
β	90°
γ	90°
Cell volume	2796.47 ± 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	0.0311
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4518528.cif
262412	2021-03-03	cif/ Adding structures of 4518528 via cif-deposit CGI script.	4518528.cif