Information card for entry 7157986

Structure parameters

• Formula: C24 H17 Cl N2 S
• Calculated formula: C24 H17 Cl N2 S
• SMILES: S(CC(=C\c1ccc(Cl)cc1)\C#N)c1c2ccccc2[nH]c1c1ccccc1
• Title of publication: Iodine-catalyzed thioallylation of indoles using Bunte salts prepared from Baylis-Hillman bromides.
• Authors of publication: Gupta, Prince Kumar; Yadav, Arvind Kumar; Sharma, Anup Kumar; Singh, Krishna Nand
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 3484 - 3488
• a: 9.2203 ± 0.0003 Å
• b: 15.9604 ± 0.0005 Å
• c: 13.5514 ± 0.0004 Å
• α: 90°
• β: 97.921 ± 0.001°
• γ: 90°
• Cell volume: 1975.19 ± 0.11 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.073
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No