Information card for entry 2014378

Structure parameters

• Common name: Benzoin-4-ethylthiosemicarbazone
• Chemical name: 2-hydroxy-1,2-diphenylethanone 4-ethylthiosemicarbazone
• Formula: C17 H19 N3 O S
• Calculated formula: C17 H19 N3 O S
• SMILES: S=C(N\N=C(/[C@H](O)c1ccccc1)c1ccccc1)NCC
• Title of publication: Benzoin 4-ethylthiosemicarbazone
• Authors of publication: Dinçer, Muharrem; Özdemir, Namık; Çukurovalı, Alaaddin; Yılmaz, İbrahim; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o13 - o15
• a: 5.5803 ± 0.0003 Å
• b: 11.5739 ± 0.001 Å
• c: 13.142 ± 0.0008 Å
• α: 90°
• β: 98.66 ± 0.005°
• γ: 90°
• Cell volume: 839.11 ± 0.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0743
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes