Information card for entry 4036224

Structure parameters

• Formula: C22 H15 Br N4 O4
• Calculated formula: C22 H15 Br N4 O4
• SMILES: Brc1ccc(C(=O)N/C=C(\N2C(=O)Nc3ccccc23)c2ccc(N(=O)=O)cc2)cc1
• Title of publication: (Z)-Stereoselective Synthesis of Mono- and Bis-heterocyclic Benzimidazol-2-ones via Cascade Processes Coupled with the Ugi Multicomponent Reaction.
• Authors of publication: Xu, Zhigang; Martinez-Ariza, Guillermo; Cappelli, Alexandra P.; Roberts, Sue A.; Hulme, Christopher
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 18
• Pages of publication: 9007 - 9015
• a: 8.2969 ± 0.0016 Å
• b: 10.088 ± 0.002 Å
• c: 15.55 ± 0.003 Å
• α: 107.405 ± 0.005°
• β: 90.731 ± 0.005°
• γ: 93.016 ± 0.005°
• Cell volume: 1239.7 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No