Information card for entry 7212181

Structure parameters

• Common name: 1-(2-hydroxyphenyl)ethan-1-one N,N-dimethylthiosemicarbazone
• Chemical name: 1-(2-hydroxyphenyl)ethan-1-one N,N-dimethylthiosemicarbazone
• Formula: C11 H15 N3 O S
• Calculated formula: C11 H15 N3 O S
• SMILES: S=C(N/N=C(c1c(O)cccc1)\C)N(C)C
• 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: 9.827 ± 0.0001 Å
• b: 7.2917 ± 0.0001 Å
• c: 16.3656 ± 0.0003 Å
• α: 90°
• β: 91.729 ± 0.001°
• γ: 90°
• Cell volume: 1172.15 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No