Information card for entry 2216530

Structure parameters

• Common name: Aristolochic acid
• Chemical name: 8-Methoxy-3,4-methylenedioxy-10-nitrophenanthrene-1-carboxylic acid
• Formula: C17 H11 N O7
• Calculated formula: C17 H11 N O7
• SMILES: N(=O)(=O)c1cc2c(OC)cccc2c2c3OCOc3cc(c12)C(=O)O
• Title of publication: 8-Methoxy-3,4-methylenedioxy-10-nitrophenanthrene-1-carboxylic acid
• Authors of publication: Gong, Yanqing; Lu, Yang; Zheng, Qitai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4836 - o4836
• a: 19.695 ± 0.002 Å
• b: 9.05 ± 0.001 Å
• c: 18.986 ± 0.001 Å
• α: 90°
• β: 119.483 ± 0.005°
• γ: 90°
• Cell volume: 2945.8 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes