Information card for entry 2227316

Structure parameters

• Chemical name: 2-Hydroxy-11-methyl-16-[(<i>E</i>)-4-methylbenzylidene]-13-(4-methylphenyl)- 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 O3
• Calculated formula: C32 H30 N2 O3
• SMILES: O=C1/C(=C/c2ccc(cc2)C)CN2C[C@]31[C@H](c1ccc(cc1)C)CN([C@]13C(=O)c3ccccc3[C@@]21O)C.O=C1/C(=C/c2ccc(cc2)C)CN2C[C@@]31[C@@H](c1ccc(cc1)C)CN([C@@]13C(=O)c3ccccc3[C@]21O)C
• Title of publication: 2-Hydroxy-11-methyl-16-[(<i>E</i>)-4-methylbenzylidene]-13-(4-methylphenyl)-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; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2370 - o2371
• a: 9.3252 ± 0.0006 Å
• b: 12.1781 ± 0.0008 Å
• c: 12.9821 ± 0.0008 Å
• α: 67.48 ± 0.002°
• β: 86.093 ± 0.002°
• γ: 69.475 ± 0.002°
• Cell volume: 1271.68 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0478
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes