Information card for entry 4033894

Structure parameters

• Formula: C18 H17 N O3 S
• Calculated formula: C18 H17 N O3 S
• SMILES: c1(ccc(cc1)C(Cc1ccc(cc1)OC)SC#N)OC(=O)C
• Title of publication: Photoredox-Catalyzed Intermolecular Radical Arylthiocyanation/Arylselenocyanation of Alkenes: Access to Aryl-Substituted Alkylthiocyanates/Alkylselenocyanates.
• Authors of publication: Hoque, Injamam Ul; Chowdhury, Soumyadeep Roy; Maity, Soumitra
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3025 - 3035
• a: 11.3799 ± 0.001 Å
• b: 7.7646 ± 0.0008 Å
• c: 20.862 ± 0.002 Å
• α: 90°
• β: 113.081 ± 0.008°
• γ: 90°
• Cell volume: 1695.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1298
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No