Information card for entry 1504460

Structure parameters

• Common name: Nigellidine sulphate
• Chemical name: 11-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydropyridazino [1,2-a]indazol-10-ium-1-yl sulfate
• Formula: C18 H18 N2 O5 S
• Calculated formula: C18 H18 N2 O5 S
• SMILES: S(=O)(=O)(Oc1cc(cc2c1c(c1ccc(cc1)O)[n+]1CCCCn21)C)[O-]
• Title of publication: Nigellidine-4-O-sulfite, the first sulfated indazole-type alkaloid from the seeds of Nigella sativa
• Authors of publication: Ali, Zulfiqar; Ferreira, Daneel; Carvalho, Paulo; Avery, Mitchell A.; Khan, Ikhlas A.
• Journal of publication: Journal of natural products
• Year of publication: 2008
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 1111 - 1112
• a: 8.6602 ± 0.0004 Å
• b: 10.0129 ± 0.0004 Å
• c: 10.7964 ± 0.0004 Å
• α: 73.781 ± 0.002°
• β: 68.704 ± 0.003°
• γ: 72.799 ± 0.002°
• Cell volume: 817.57 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No