Information card for entry 7153615

Structure parameters

• Formula: C17 H12 N2 O0
• Calculated formula: C17 H12 N2
• SMILES: c1ccccc1[C@H]1C(C#N)(C#N)[C@@H]1c1ccccc1.c1ccccc1[C@@H]1C(C#N)(C#N)[C@H]1c1ccccc1
• Title of publication: Hypervalent iodine(iii)-mediated cyclopropa(e)nation of alkenes/alkynes under mild conditions.
• Authors of publication: Lin, Shaoxia; Li, Mengru; Dong, Zhiyong; Liang, Fushun; Zhang, Jingping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1341 - 1350
• a: 7.8303 ± 0.0009 Å
• b: 8.7435 ± 0.001 Å
• c: 10.6132 ± 0.0011 Å
• α: 89.682 ± 0.009°
• β: 88.864 ± 0.009°
• γ: 67.949 ± 0.011°
• Cell volume: 673.34 ± 0.14 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: 0.0908
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No