Information card for entry 2241976

Structure parameters

• Chemical name: (<i>E</i>)-4-[1-(2-Carbamothioylhydrazinylidene)ethyl]phenyl benzoate
• Formula: C16 H15 N3 O2 S
• Calculated formula: C16 H15 N3 O2 S
• SMILES: c1ccccc1C(=O)Oc1ccc(cc1)/C(=N/NC(=S)N)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: 7.8145 ± 0.0004 Å
• b: 9.7538 ± 0.0005 Å
• c: 10.905 ± 0.0007 Å
• α: 78.855 ± 0.004°
• β: 69.031 ± 0.002°
• γ: 84.2 ± 0.003°
• Cell volume: 761.05 ± 0.07 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: 0.0372
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes