Information card for entry 7153616

Structure parameters

• Formula: C18 H12 N2 O
• Calculated formula: C18 H12 N2 O
• SMILES: O=C([C@@H]1[C@H](C1(C#N)C#N)c1ccccc1)c1ccccc1.O=C([C@H]1[C@@H](C1(C#N)C#N)c1ccccc1)c1ccccc1
• 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: 11.3178 ± 0.0006 Å
• b: 15.0624 ± 0.0007 Å
• c: 8.1854 ± 0.0004 Å
• α: 90°
• β: 97.093 ± 0.005°
• γ: 90°
• Cell volume: 1384.71 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No