Information card for entry 4036226

Structure parameters

• Formula: C31 H23 Br N4 O2
• Calculated formula: C31 H23 Br N4 O2
• SMILES: Brc1cc(C2=Nc3c(N(C2=O)/C=C(\N2C(=O)Nc4ccccc24)c2ccccc2)cc(c(c3)C)C)ccc1
• 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: 24.07 ± 0.0012 Å
• b: 24.07 ± 0.0012 Å
• c: 23.369 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11725.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No