Information card for entry 2241975

Structure parameters

• Chemical name: (<i>E</i>)-4-[1-(2-Carbamothioylhydrazinylidene)ethyl]phenyl acetate
• Formula: C11 H13 N3 O2 S
• Calculated formula: C11 H13 N3 O2 S
• SMILES: CC(=N\NC(=S)N)/c1ccc(cc1)OC(=O)C
• Title of publication: Crystal structures of (<i>E</i>)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]phenyl acetate and (<i>E</i>)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]phenyl benzoate
• Authors of publication: Viswanathan, Vijayan; Ananth, Mani Karthik; Narasimhan, S.; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 20 - 23
• a: 7.8783 ± 0.0002 Å
• b: 8.9254 ± 0.0003 Å
• c: 18.7372 ± 0.0005 Å
• α: 77.243 ± 0.002°
• β: 82.423 ± 0.002°
• γ: 78.856 ± 0.002°
• Cell volume: 1255.3 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes