Information card for entry 2228884

Structure parameters

• Chemical name: 16-[(<i>E</i>)-4-Bromobenzylidene]-13-(4-bromophenyl)-2-hydroxy-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: C30 H24 Br2 N2 O3
• Calculated formula: C30 H24 Br2 N2 O3
• SMILES: Brc1ccc(cc1)/C=C1/C(=O)[C@@]23CN(C1)[C@@]1(O)[C@]3(N(C[C@H]2c2ccc(Br)cc2)C)C(=O)c2ccccc12.Brc1ccc(cc1)/C=C1/C(=O)[C@]23CN(C1)[C@]1(O)[C@@]3(N(C[C@@H]2c2ccc(Br)cc2)C)C(=O)c2ccccc12
• Title of publication: 16-[(<i>E</i>)-4-Bromobenzylidene]-13-(4-bromophenyl)-2-hydroxy-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; Perumal, Subbu; Goh, Jia Hao; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o137 - o138
• a: 13.349 ± 0.0018 Å
• b: 9.1243 ± 0.0012 Å
• c: 22.541 ± 0.003 Å
• α: 90°
• β: 113.191 ± 0.006°
• γ: 90°
• Cell volume: 2523.7 ± 0.6 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes