Information card for entry 1554403

Structure parameters

• Formula: C14 H18 N2 O S
• Calculated formula: C14 H18 N2 O S
• SMILES: S=C(Nc1cc(C(=O)C)ccc1)N1CCCCC1
• Title of publication: Unprecedented thiocarbamidation of nitroarenes: a facile one-pot route to unsymmetrical thioureas
• Authors of publication: Dutta, Soumya; Mondal, Manas; Ghosh, Tubai; Saha, Amit
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 70
• a: 5.5091 ± 0.0007 Å
• b: 7.2665 ± 0.0008 Å
• c: 16.992 ± 0.002 Å
• α: 80.823 ± 0.005°
• β: 83.934 ± 0.004°
• γ: 78.863 ± 0.004°
• Cell volume: 656.9 ± 0.14 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.1014
• Weighted residual factors for significantly intense reflections: 0.2704
• Weighted residual factors for all reflections included in the refinement: 0.2926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No