Information card for entry 7014119

Structure parameters

• Common name: HL5
• Formula: C10 H9 N3 O S
• Calculated formula: C10 H9 N3 O S
• SMILES: C(=S)(N)N1C(=O)C=C(c2ccccc2)N1
• Title of publication: Reactions of thiosemicarbazones derived from beta-keto amides and beta-keto esters with Zn(II) and Cd(II) acetates: influence of metal, substitution, reagent ratio and temperature on metal-induced cyclization.
• Authors of publication: Casas, José S; Castaño, María V; García-Tasende, María S; Rodríguez-Castellón, Enrique; Sánchez, Agustín; Sanjuán, Luisa M; Sordo, José
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 13
• Pages of publication: 2019 - 2026
• a: 6.0107 ± 0.0003 Å
• b: 7.8604 ± 0.0013 Å
• c: 11.2049 ± 0.0009 Å
• α: 94.399 ± 0.012°
• β: 100.733 ± 0.007°
• γ: 95.417 ± 0.011°
• Cell volume: 515.4 ± 0.1 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: 0.0584
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No