Information card for entry 1559130

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 ų
• 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 Fobs: No