Information card for entry 2023550

Structure parameters

• Common name: <i>N</i>-(2-Methylphenyl)-<i>N</i>'-pivaloylthiourea
• Chemical name: 3-(2,2-Dimethylpropanoyl)-1-(2-methylphenyl)thiourea
• Formula: C13 H18 N2 O S
• Calculated formula: C13 H18 N2 O S
• Title of publication: Synthesis, crystal structure determination, Hirshfeld surface and crystal void analyses, interaction energy calculations and energy frameworks of N-(2-methylphenyl)-N′-pivaloylthiourea
• Authors of publication: Kumar, Sharatha; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2026
• Journal volume: 82
• Journal issue: 10
• a: 6.105 ± 0.0004 Å
• b: 10.702 ± 0.0003 Å
• c: 11.891 ± 0.0003 Å
• α: 63.29 ± 0.004°
• β: 81.6 ± 0.003°
• γ: 84.34 ± 0.004°
• Cell volume: 686.08 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0781
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No