Information card for entry 4036227

Structure parameters

• Formula: C31 H19 Br N5 O2
• Calculated formula: C31 H19 Br N5 O2
• SMILES: Brc1cc(/C(=C/N2c3ccccc3N=C(c3c4c([nH]c3)cccc4)C2=O)N2C(=O)[nH]c3c2cccc3)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: 12.8254 ± 0.0003 Å
• b: 12.7608 ± 0.0003 Å
• c: 18.3146 ± 0.0005 Å
• α: 90°
• β: 102.422 ± 0.001°
• γ: 90°
• Cell volume: 2927.24 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.06 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No