Information card for entry 1570306

Structure parameters

• Chemical name: 2-{3-Methyl-2-[(2<i>Z</i>)-pent-2-en-1-yl]cyclopent-2-en-1-ylidene}-<i>N</i>-phenylhydrazinecarbothioamide
• Formula: C18 H23 N3 S
• Calculated formula: C18 H23 N3 S
• SMILES: C1(=N\NC(=S)Nc2ccccc2)\CCC(=C1C/C=C\CC)C
• Title of publication: 2-{3-Methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-ylidene}-N-phenylhydrazinecarbothioamide
• Authors of publication: Oliveira, Adriano Bof; Bresolin, Leandro; Beck, Johannes; Daniels, Jörg
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 11
• Pages of publication: x230971
• a: 13.6565 ± 0.0003 Å
• b: 5.8286 ± 0.0002 Å
• c: 20.6721 ± 0.0006 Å
• α: 90°
• β: 92.751 ± 0.002°
• γ: 90°
• Cell volume: 1643.57 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No