Information card for entry 4036225

Structure parameters

• Formula: C28 H18 N4 O4 S
• Calculated formula: C28 H18 N4 O4 S
• 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: 13.0814 ± 0.0004 Å
• b: 14.4208 ± 0.0005 Å
• c: 14.7793 ± 0.0005 Å
• α: 70.052 ± 0.002°
• β: 80.005 ± 0.002°
• γ: 72.616 ± 0.002°
• Cell volume: 2493.06 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.057
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No