Information card for entry 2211236

Structure parameters

• Chemical name: 10-(2-Bromo-4,5-dimethoxy-benzyl) -7-chloro-5-cyclopropyl-9-methyl-5,10-dihydro-4,5,6,10-tetraaza-dibenzo [<i>a,d</i>]cyclohepten-11-one
• Formula: C24 H22 Br Cl N4 O3
• Calculated formula: C24 H22 Br Cl N4 O3
• SMILES: Brc1c(CN2C(=O)c3c(N(c4nc(Cl)cc(c24)C)C2CC2)nccc3)cc(OC)c(OC)c1
• Title of publication: 10-(2-Bromo-4,5-dimethoxybenzyl)-7-chloro-5-cyclopropyl-9-methyl-5,10-dihydro-4,5,6,10-tetraazadibenzo[<i>a,d</i>]cyclohepten-11-one
• Authors of publication: Sarala, G.; Thimme Gowda, N. R.; Rangappa, K. S.; Sridhar, M. A.; Shashidhara Prasad, J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5110 - o5111
• a: 9.068 ± 0.0009 Å
• b: 16.784 ± 0.0009 Å
• c: 16.196 ± 0.0016 Å
• α: 90°
• β: 107.26 ± 0.002°
• γ: 90°
• Cell volume: 2354 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes