Information card for entry 2226184

Structure parameters

• Chemical name: 2-Hydroxy-16-[(<i>E</i>)-4-hydroxy-3-methoxybenzylidene]-13-(4-hydroxy- 3-methoxyphenyl)-11-methyl-1,11-\ diazapentacyclo[12.3.1.0^2,10^.0^3,8^.0^10,14^]octadeca-3(8),4,6-triene- 9,15-dione
• Formula: C32 H30 N2 O7
• Calculated formula: C32 H30 N2 O7
• SMILES: O=C1C(=C\c2ccc(O)c(OC)c2)\CN2C[C@@]31[C@H](CN([C@]13[C@]2(O)c2ccccc2C1=O)C)c1cc(OC)c(O)cc1.O=C1C(=C\c2ccc(O)c(OC)c2)\CN2C[C@]31[C@@H](CN([C@@]13[C@@]2(O)c2ccccc2C1=O)C)c1cc(OC)c(O)cc1
• Title of publication: 2-Hydroxy-16-[(<i>E</i>)-4-hydroxy-3-methoxybenzylidene]-13-(4-hydroxy-3-methoxyphenyl)-11-methyl-1,11-diazapentacyclo[12.3.1.0^2,10^.0^3,8^.0^10,14^]octadeca-3(8),4,6-triene-9,15-dione
• Authors of publication: Kumar, Raju Suresh; Osman, Hasnah; Ali, Mohamed Ashraf; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1370 - o1371
• a: 14.7989 ± 0.0011 Å
• b: 15.4918 ± 0.0011 Å
• c: 22.9079 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5251.9 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes