Information card for entry 1554292

Structure parameters

• Formula: C25 H20 N2 O3
• Calculated formula: C25 H20 N2 O3
• SMILES: n12c(nc3c1cccc3)C(c1cc(ccc1)C)(c1ccccc21)O.O(C(=O)C)C=C
• Title of publication: Synthesis of fused benzimidazoles via successive nucleophilic additions of benzimidazole derivatives to arynes under transition metal-free conditions
• Authors of publication: Li, Bingnan; Mai, Shaoyu; Song, Qiuling
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1639
• a: 9.0455 ± 0.0008 Å
• b: 9.948 ± 0.0009 Å
• c: 11.7172 ± 0.0017 Å
• α: 94.495 ± 0.01°
• β: 95.25 ± 0.01°
• γ: 98.331 ± 0.007°
• Cell volume: 1034.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1661
• Residual factor for significantly intense reflections: 0.1274
• Weighted residual factors for significantly intense reflections: 0.3304
• Weighted residual factors for all reflections included in the refinement: 0.3582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No