Information card for entry 2227066

Structure parameters

• Chemical name: 2-Hydroxy-16-[(<i>E</i>)-4-methylbenzylidene]-13-(4-methylphenyl)-12-phenyl- 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: C37 H32 N2 O3
• Calculated formula: C37 H32 N2 O3
• SMILES: O[C@@]12N3C[C@]4([C@H]([C@@H](N[C@@]14C(=O)c1c2cccc1)c1ccccc1)c1ccc(cc1)C)C(=O)/C(=C/c1ccc(cc1)C)C3.O[C@]12N3C[C@@]4([C@@H]([C@H](N[C@]14C(=O)c1c2cccc1)c1ccccc1)c1ccc(cc1)C)C(=O)/C(=C/c1ccc(cc1)C)C3
• Title of publication: 2-Hydroxy-16-[(<i>E</i>)-4-methylbenzylidene]-13-(4-methylphenyl)-12-phenyl-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; Abdul Rahim, Aisyah Saad; Goh, Jia Hao; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2086 - o2087
• a: 42.936 ± 0.005 Å
• b: 7.3759 ± 0.0009 Å
• c: 17.99 ± 0.002 Å
• α: 90°
• β: 91.154 ± 0.002°
• γ: 90°
• Cell volume: 5696.1 ± 1.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0639
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes