Information card for entry 2023091

Structure parameters

• Chemical name: 4-[(1<i>E</i>)-1-[(Carbamothioylamino)imino]ethyl]phenyl propanoate
• Formula: C12 H15 N3 O2 S
• Calculated formula: C12 H15 N3 O2 S
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of 4-{(1E)-1-[(carbamothioylamino)imino]ethyl}phenyl propanoate
• Authors of publication: Madhan, Sundarasamy; NizamMohideen, Mohamed; Viswanathan, Vijayan; Karthik Ananth, Mani; Narasimhan, Srinivasan
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 5
• a: 5.77 ± 0.0001 Å
• b: 8.3069 ± 0.0002 Å
• c: 14.6243 ± 0.0005 Å
• α: 82.891 ± 0.002°
• β: 87.004 ± 0.004°
• γ: 74.172 ± 0.002°
• Cell volume: 669.07 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0859
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No