Information card for entry 2242295

Structure parameters

• Common name: <i>N</i>-(4-Hydroxybenzyl)acetone thiosemicarbazone
• Formula: C11 H15 N3 O S
• Calculated formula: C11 H15 N3 O S
• SMILES: CC(=N\NC(=S)NCc1ccc(O)cc1)\C
• Title of publication: Crystal structure of <i>N</i>-(4-hydroxybenzyl)acetone thiosemicarbazone
• Authors of publication: Argibay-Otero, Saray; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• Pages of publication: 1382 - 1384
• a: 8.2799 ± 0.0008 Å
• b: 8.9169 ± 0.0009 Å
• c: 9.7451 ± 0.001 Å
• α: 104.597 ± 0.003°
• β: 112.569 ± 0.003°
• γ: 105.22 ± 0.003°
• Cell volume: 588.7 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes