Information card for entry 2013615

Structure parameters

• Chemical name: 1-[(4,4-dimethylthiosemicarbazono)methyl]-2-naphthol dimethyl sulfoxide solvate
• Formula: C16 H21 N3 O2 S2
• Calculated formula: C16 H21 N3 O2 S2
• SMILES: S=C(N(C)C)N/N=C/c1c(O)ccc2c1cccc2.CS(=O)C
• Title of publication: Four cytotoxic N4-substituted thiosemicarbazones derived from 2-hydroxynaphthalene-1-carboxaldehyde
• Authors of publication: Bernhardt, Paul V.; Caldwell, Lorraine M.; Lovejoy, David B.; Richardson, Des R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o629 - o633
• a: 12.012 ± 0.002 Å
• b: 7.8776 ± 0.0009 Å
• c: 18.631 ± 0.003 Å
• α: 90°
• β: 95.78 ± 0.01°
• γ: 90°
• Cell volume: 1754 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes