Crystallography Open Database

Information card for entry 1545924

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Structure parameters

Formula	C20 H24 O5
Calculated formula	C20 H24 O5
SMILES	O1c2c(OC1)cc(C[C@H]([C@H](Cc1cc(OC)c(O)cc1)CO)C)cc2
Title of publication	Neuroprotective Lignans from the Fruits of Schisandra bicolor var. tuberculata.
Authors of publication	Liu, Ye; Yu, Heng-Yi; Wang, Yan-Mei; Tian, Tian; Wu, Wen-Ming; Zhou, Ming; Meng, Xiang-Gao; Ruan, Han-Li
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	4
Pages of publication	1117 - 1124
a	9.7656 ± 0.0001 Å
b	6.1628 ± 0.0001 Å
c	15.4441 ± 0.0002 Å
α	90°
β	101.53 ± 0.001°
γ	90°
Cell volume	910.72 ± 0.02 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545924.cif
196013	2017-05-04	cif/ Adding structures of 1545924 via cif-deposit CGI script.	1545924.cif