Information card for entry 2242170

Structure parameters

• Chemical name: 2-(5-Chloro-2-oxoindolin-3-ylidene)-<i>N</i>-methylhydrazinecarbothioamide
• Formula: C10 H9 Cl N4 O S
• Calculated formula: C10 H9 Cl N4 O S
• SMILES: C1(=O)/C(=N\NC(=S)NC)c2cc(ccc2N1)Cl
• Title of publication: Hirshfeld analysis and molecular docking with the RDR enzyme of 2-(5-chloro-2-oxoindolin-3-ylidene)-<i>N</i>-methylhydrazinecarbothioamide
• Authors of publication: Velasques, Jecika Maciel; Gervini, Vanessa Carratu; Kickofel, Lisliane; de Farias, Renan Lira; de Oliveira, Adriano Bof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 702 - 707
• a: 6.2584 ± 0.0001 Å
• b: 10.1734 ± 0.0002 Å
• c: 18.7183 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1191.78 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes