Information card for entry 2233632

Structure parameters

• Chemical name: (<i>E</i>)-1-(3-Ethoxy-2-hydroxybenzylidene)thiosemicarbazide
• Formula: C10 H13 N3 O2 S
• Calculated formula: C10 H13 N3 O2 S
• SMILES: c1(c(cccc1/C=N/NC(=S)N)OCC)O
• Title of publication: (<i>E</i>)-1-(3-Ethoxy-2-hydroxybenzylidene)thiosemicarbazide
• Authors of publication: Adabi Ardakani, Amir; Kargar, Hadi; Kia, Reza; Tahir, Muhammad Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o340 - o341
• a: 6.0728 ± 0.0003 Å
• b: 16.1595 ± 0.0008 Å
• c: 12.849 ± 0.0006 Å
• α: 90°
• β: 90.238 ± 0.003°
• γ: 90°
• Cell volume: 1260.91 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1788
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes