Information card for entry 2240268

Structure parameters

• Chemical name: (<i>E</i>)-4-{1-[2-(Carbamothioyl)hydrazin-1-ylidene]ethyl}phenyl 4-methylbenzoate
• Formula: C17 H17 N3 O2 S
• Calculated formula: C17 H17 N3 O2 S
• SMILES: Cc1ccc(cc1)C(=O)Oc1ccc(cc1)/C(=N/NC(=S)N)C
• Title of publication: Crystal structure of (<i>E</i>)-4-{1-[2-(carbamothioyl)hydrazin-1-ylidene]ethyl}phenyl 4-methylbenzoate
• Authors of publication: Mani, Karthik Ananth; Viswanathan, Vijayan; Narasimhan, S.; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o43 - o44
• a: 8.068 ± 0.005 Å
• b: 14.037 ± 0.005 Å
• c: 15.221 ± 0.005 Å
• α: 99.801 ± 0.005°
• β: 96.04 ± 0.005°
• γ: 98.533 ± 0.005°
• Cell volume: 1664.7 ± 1.3 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: 0.0527
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes