Information card for entry 2238644

Structure parameters

• Chemical name: (<i>E</i>)-2-{[1-(3,11-Dimethyl-4-methylene-10-oxo-1-phenyl-4,5,10,11-tetrahydro-1<i>H</i>-benzo[<i>b</i>]pyrazolo[3,4-<i>f</i>][1,5]diazocin-5-yl)ethylidene]amino}-<i>N</i>-methyl-<i>N</i>-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)benzamide
• Formula: C40 H36 N8 O2
• Calculated formula: C40 H36 N8 O2
• SMILES: Cc1nn(c(c1)N(C(=O)c1ccccc1/N=C(/N1c2ccccc2C(=O)N(c2c(C1=C)c(C)nn2c1ccccc1)C)C)C)c1ccccc1
• Title of publication: (<i>E</i>)-2-{[1-(3,11-Dimethyl-4-methylene-10-oxo-1-phenyl-4,5,10,11-tetrahydro-1<i>H</i>-benzo[<i>b</i>]pyrazolo[3,4-<i>f</i>][1,5]diazocin-5-yl)ethylidene]amino}-<i>N</i>-methyl-<i>N</i>-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)benzamide
• Authors of publication: Meneghetti, Fiorella; Maggio, Benedetta
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1583
• a: 13.148 ± 0.005 Å
• b: 28.64 ± 0.007 Å
• c: 9.757 ± 0.004 Å
• α: 90°
• β: 100.19 ± 0.02°
• γ: 90°
• Cell volume: 3616 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No