Information card for entry 2013616

Structure parameters

• Chemical name: 1-[(4-methylthiosemicarbazono)methyl]-2-naphthol
• Formula: C13 H13 N3 O S
• Calculated formula: C13 H13 N3 O S
• SMILES: c1(c(ccc2ccccc12)O)/C=N/NC(=S)NC
• 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: 9.293 ± 0.001 Å
• b: 5.1612 ± 0.0003 Å
• c: 12.563 ± 0.001 Å
• α: 90°
• β: 91.31 ± 0.02°
• γ: 90°
• Cell volume: 602.4 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.048
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes