Information card for entry 7156399

Structure parameters

• Common name: carbamothioate
• Chemical name: S-phenyl cyclohexylcarbamothioate
• Formula: C13 H17 N O S
• Calculated formula: C13 H17 N O S
• Title of publication: Iodine-catalyzed cross-coupling of isocyanides and thiols for the synthesis of S-thiocarbamates.
• Authors of publication: Pathare, Ramdas S.; Patil, Vikas; Kaur, Harpreet; Maurya, Antim K.; Agnihotri, Vijai K.; Khan, Shahnawaz; Devunuri, Nagaraju; Sharon, Ashoke; Sawant, Devesh M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 37
• Pages of publication: 8263 - 8266
• a: 6.3713 ± 0.0003 Å
• b: 23.7413 ± 0.0012 Å
• c: 8.8276 ± 0.0004 Å
• α: 90°
• β: 103.695 ± 0.005°
• γ: 90°
• Cell volume: 1297.33 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No