Crystallography Open Database

Information card for entry 1559130

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Structure parameters

Common name	Asaroidoxazine A
Chemical name	(S)-2-((9,12-dimethoxy-5-oxo-5,8-dihydro-[1,3]dioxolo[4',5':3,4]phenanthro[10,1-cd][1,2]oxazin-8-yl)thio)acetamide
Formula	C21 H20 N2 O8 S
Calculated formula	C21 H20 N2 O8 S
SMILES	O1COc2cc3c(=O)onc4[C@H](c5c(ccc(c5c(c12)c34)OC)OC)SCC(=O)N.OC
Title of publication	Asaroidoxazines from the Roots of Asarum asaroides Induce Apoptosis in Human Neuroblastoma Cells
Authors of publication	Ohta, Shinji; Oshimo, Shiori; Ohta, Emi; Nehira, Tatsuo; Ômura, Hisashi; Uy, Mylene M.; Ishihara, Yasuhiro
Journal of publication	Journal of Natural Products
Year of publication	2020
a	5.0144 ± 0.0004 Å
b	11.1979 ± 0.0009 Å
c	18.4427 ± 0.0014 Å
α	90°
β	91.258 ± 0.001°
γ	90°
Cell volume	1035.32 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	0.787
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
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.	1559130.cif
256583	2020-09-22	cif/ Adding structures of 1559130 via cif-deposit CGI script.	1559130.cif