Information card for entry 2017956

Structure parameters

• Chemical name: benzyl 3-[amino(pyrazin-2-yl)methylidene]-2-methylcarbazate
• Formula: C14 H15 N5 S2
• Calculated formula: C14 H15 N5 S2
• SMILES: C(=S)(N(C)/N=C(c1cnccn1)\N)SCc1ccccc1
• Title of publication: Planarity of heteroaryldithiocarbazic acid derivatives showing tuberculostatic activity. II. Crystal structures of 3-[amino(pyrazin-2-yl)methylidene]-2-methylcarbazic acid esters
• Authors of publication: Olczak, Andrzej; Szczesio, Małgorzata; Gołka, Jolanta; Orlewska, Czesława; Gobis, Katarzyna; Foks, Henryk; Główka, Marek L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o37 - o42
• a: 7.2329 ± 0.0001 Å
• b: 7.9041 ± 0.0001 Å
• c: 14.0969 ± 0.0002 Å
• α: 105.717 ± 0.001°
• β: 91.368 ± 0.001°
• γ: 93.863 ± 0.001°
• Cell volume: 773.274 ± 0.019 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes