Crystallography Open Database

Information card for entry 7227549

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Structure parameters

Chemical name	meso-asaronan A
Formula	C24 H34 O9
Calculated formula	C24 H34 O9
SMILES	O([C@H]([C@@H](O)C)c1c(OC)cc(OC)c(OC)c1)[C@@H]([C@H](O)C)c1cc(OC)c(OC)cc1OC
Title of publication	Anti-neuroinflammatory asarone derivatives from the rhizomes of Acorus tatarinowii
Authors of publication	Qin, Da-Peng; Feng, Xiao-Lin; Zhang, Wei-Yang; Gao, Hao; Cheng, Xiao-Rui; Zhou, Wen-Xia; Yu, Yang; Yao, Xin-Sheng
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	14
Pages of publication	8512
a	18.377 ± 0.004 Å
b	7.9014 ± 0.0016 Å
c	17.239 ± 0.003 Å
α	90°
β	99.43 ± 0.03°
γ	90°
Cell volume	2469.3 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227549.cif
191008	2017-01-27	cif/ Adding structures of 7227549, 7227550, 7227551, 7227552 via cif-deposit CGI script.	7227549.cif