Information card for entry 1557973

Structure parameters

• Formula: C18 H20 S
• Calculated formula: C18 H20 S
• SMILES: s1c2c(c3c1cccc3)C1(C(=C2)C(CCC1)(C)C)C
• Title of publication: Palladium-catalysed 5-endo-trig allylic (hetero)arylation
• Authors of publication: Singh, Bara; Bankar, Siddheshwar K.; Kumar, Ketan; Ramasastry, S. S. V.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 4948 - 4953
• a: 10.0379 ± 0.0013 Å
• b: 9.5393 ± 0.0009 Å
• c: 16.2242 ± 0.0019 Å
• α: 90°
• β: 104.646 ± 0.012°
• γ: 90°
• Cell volume: 1503.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1534
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.2911
• Weighted residual factors for all reflections included in the refinement: 0.3453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No