Information card for entry 2243756

Structure parameters

• Chemical name: <i>N</i>-[2-(4-Fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide
• Formula: C21 H16 F N3 O3 S
• Calculated formula: C21 H16 F N3 O3 S
• SMILES: N(NC(=O)c1cc(Oc2ccccc2)c(F)cc1)C(=S)NC(=O)c1ccccc1
• Title of publication: Structural investigation of <i>N</i>-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide and <i>N</i>-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]-4-methoxybenzamide
• Authors of publication: Dey, Dhananjay; Shruti, I.; Chopra, Deepak; Mohan, T. P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• Pages of publication: 277 - 281
• a: 18.3849 ± 0.0013 Å
• b: 7.7063 ± 0.0006 Å
• c: 13.9216 ± 0.001 Å
• α: 90°
• β: 100.136 ± 0.005°
• γ: 90°
• Cell volume: 1941.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0796
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes