Information card for entry 2020707

Structure parameters

• Chemical name: (<i>Z</i>)-Benzyl methyl (2-hydroxybenzoyl)carbonohydrazonodithioate
• Formula: C16 H16 N2 O2 S2
• Calculated formula: C16 H16 N2 O2 S2
• SMILES: C(=N\NC(=O)c1ccccc1O)(SCc1ccccc1)/SC
• Title of publication: Planarity of benzoylthiocarbazate tuberculostatics. III. Diesters of 3-(2-hydroxybenzoyl)dithiocarbazic acid
• Authors of publication: Szczesio, Małgorzata; Olczak, Andrzej; Mazerant, Ida; Gobis, Katarzyna; Foks, Henryk; Główka, Marek L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 84 - 90
• a: 13.2762 ± 0.0002 Å
• b: 12.6138 ± 0.0002 Å
• c: 10.1742 ± 0.0002 Å
• α: 90°
• β: 108.597 ± 0.0009°
• γ: 90°
• Cell volume: 1614.84 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes