Information card for entry 2021046

Structure parameters

• Chemical name: <i>N</i>'-(Pyrrolidine-1-carbonothioyl)picolinohydrazonamide
• Formula: C11 H15 N5 S
• Calculated formula: C11 H15 N5 S
• SMILES: C(/[S-])(=N/[NH+]=C(N)/c1ccccn1)N1CCCC1
• Title of publication: Planarity of heteroaryldithiocarbazic acid derivatives showing tuberculostatic activity: structure‒activity relationships
• Authors of publication: Szczesio, Małgorzata; Gołka, Jolanta; Korona-Głowniak, Izabela; Orlewska, Czesława; Gobis, Katarzyna; Olczak, Andrzej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 11.4343 ± 0.001 Å
• b: 7.7435 ± 0.0007 Å
• c: 14.5125 ± 0.0012 Å
• α: 90°
• β: 108.109 ± 0.002°
• γ: 90°
• Cell volume: 1221.31 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.308
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes