Information card for entry 7158124

Structure parameters

• Formula: C16 H12 F N O2 S
• Calculated formula: C16 H12 F N O2 S
• SMILES: FS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1ccc(cc1)c1ccccc1.FS(=O)(=O)[C@@H]1[C@@H](C#N)[C@H]1c1ccc(cc1)c1ccccc1
• Title of publication: A general approach to nitrile- and sulfonyl fluoride-substituted cyclopropanes.
• Authors of publication: Zhang, Zai-Wei; Rakesh, K. P.; Liu, Jing; Qin, Hua-Li; Tang, Haolin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 27
• Pages of publication: 6021 - 6024
• a: 6.4301 ± 0.0005 Å
• b: 7.7504 ± 0.0006 Å
• c: 14.974 ± 0.0012 Å
• α: 95.348 ± 0.002°
• β: 100.866 ± 0.003°
• γ: 105.796 ± 0.003°
• Cell volume: 696.89 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.2441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No