Information card for entry 7212182

Structure parameters

• Common name: 1-(2-hydroxyphenyl)ethan-1-one N-phenylthiosemicarbazone
• Chemical name: 1-(2-hydroxyphenyl)ethan-1-one N-phenylthiosemicarbazone
• Formula: C15 H15 N3 O S
• Calculated formula: C15 H15 N3 O S
• SMILES: S=C(N/N=C(/c1c(O)cccc1)C)Nc1ccccc1
• Title of publication: The conformational analysis of 2-hydroxyaryl Schiff thiosemicarbazones
• Authors of publication: Krasowska, M.; Kochel, A.; Filarowski, A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1955
• a: 5.5243 ± 0.0002 Å
• b: 10.5902 ± 0.0004 Å
• c: 12.2174 ± 0.0005 Å
• α: 73.835 ± 0.003°
• β: 86.048 ± 0.003°
• γ: 87.208 ± 0.003°
• Cell volume: 684.54 ± 0.05 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: 0.0453
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No