Information card for entry 2018647

Structure parameters

• Chemical name: Butyl 2-(3,4-dichlorobenzoyl)-1-methylhydrazinecarbodithioate
• Formula: C13 H16 Cl2 N2 O S2
• Calculated formula: C13 H16 Cl2 N2 O S2
• SMILES: C(=S)(N(C)NC(=O)c1cc(c(cc1)Cl)Cl)SCCCC
• Title of publication: Planarity of benzoylhydrazine‒dithiocarbazoate tuberculostatics. I. <i>N</i>'-Methyl-substituted 3,4-dichlorobenzoyl monoesters
• Authors of publication: Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Foks, Henryk; Główka, Marek L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o373 - o376
• a: 4.5467 ± 0.0001 Å
• b: 13.7623 ± 0.0004 Å
• c: 25.7328 ± 0.0007 Å
• α: 90°
• β: 93.117 ± 0.001°
• γ: 90°
• Cell volume: 1607.8 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes