Information card for entry 2233633

Structure parameters

• Chemical name: (<i>E</i>)-1-(2-Hydroxy-5-methoxybenzylidene)thiosemicarbazide
• Formula: C9 H11 N3 O2 S
• Calculated formula: C9 H11 N3 O2 S
• SMILES: c1(c(ccc(c1)OC)O)/C=N/NC(=S)N
• Title of publication: (<i>E</i>)-1-(2-Hydroxy-5-methoxybenzylidene)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: o324 - o325
• a: 7.4878 ± 0.0002 Å
• b: 9.988 ± 0.0002 Å
• c: 14.3754 ± 0.0003 Å
• α: 90°
• β: 91.846 ± 0.001°
• γ: 90°
• Cell volume: 1074.55 ± 0.04 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes