Crystallography Open Database

Information card for entry 1559129

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Structure parameters

Common name	5-Methoxyaristololactam I
Chemical name	8,11-dimethoxy-benzo[f]-1,3-benzodioxolo[6,5,4-cd]indol-5(6H)-one
Formula	C18 H13 N O5
Calculated formula	C18 H13 N O5
SMILES	O1c2c3c4c(NC(=O)c4cc2OC1)cc1c3c(OC)ccc1OC
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	10.618 ± 0.003 Å
b	12.162 ± 0.004 Å
c	13.204 ± 0.004 Å
α	94.952 ± 0.005°
β	110.78 ± 0.004°
γ	115.495 ± 0.004°
Cell volume	1380 ± 0.7 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.167
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.168
Weighted residual factors for all reflections included in the refinement	0.2201
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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.	1559129.cif
256582	2020-09-22	cif/ Adding structures of 1559129 via cif-deposit CGI script.	1559129.cif