Information card for entry 7157596

Structure parameters

• Chemical name: prs315B
• Formula: C18 H17 N S
• Calculated formula: C18 H17 N S
• SMILES: S(c1c(c(c(c(c1)c1ccccc1)CC=C)C)C#N)C
• Title of publication: Transition metal-free synthesis of sterically hindered allylarenes from 5-hexene-2-one.
• Authors of publication: Shaw, Ranjay; Althagafi, Ismail; Elagamy, Amr; Rai, Reeta; Shah, Chandan; Nemaysh, Vishal; Singh, Harpreet; Pratap, Ramendra
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 32
• Pages of publication: 6276 - 6286
• a: 9.0216 ± 0.0003 Å
• b: 10.1719 ± 0.0003 Å
• c: 17.318 ± 0.0007 Å
• α: 90°
• β: 101.519 ± 0.004°
• γ: 90°
• Cell volume: 1557.21 ± 0.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0675
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0456
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No