Information card for entry 4032333

Structure parameters

• Formula: C16 H14 N2 O3
• Calculated formula: C16 H14 N2 O3
• SMILES: O=C1N(c2ccccc2N1)C(OC(=O)C)c1ccccc1
• Title of publication: Synthesis of Benzimidazolones via One-Pot Reaction of Hydroxylamines, Aldehydes, and Trimethylsilyl Cyanide Promoted by Diacetoxyiodobenzene.
• Authors of publication: Zhang, Huaiyuan; Huang, Danfeng; Wang, Ke-Hu; Li, Jun; Su, Yingpeng; Hu, Yulai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1600 - 1609
• a: 9.0314 ± 0.0006 Å
• b: 9.1791 ± 0.0007 Å
• c: 10.927 ± 0.0006 Å
• α: 71.905 ± 0.006°
• β: 71.569 ± 0.006°
• γ: 61.983 ± 0.007°
• Cell volume: 744.33 ± 0.1 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: 0.0877
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No