Information card for entry 7244162

Structure parameters

• Formula: C13 H12 N2 O S
• Calculated formula: C13 H12 N2 O S
• SMILES: s1c(ccc1)CC(=O)N/N=C/c1ccccc1
• Title of publication: Experimental and computational evidence for stabilising parallel, offset π[C(O)N(H)NC]⋯π(phenyl) interactions in acetohydrazide derivatives
• Authors of publication: Tan, Sang Loon; Cardoso, Laura N. F.; de Souza, Marcus V. N.; Wardell, Solange M. S. V.; Wardell, James L.; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 962 - 974
• a: 21.701 ± 0.0007 Å
• b: 6.1737 ± 0.0002 Å
• c: 20.5621 ± 0.0007 Å
• α: 90°
• β: 120.251 ± 0.001°
• γ: 90°
• Cell volume: 2379.68 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No