Information card for entry 7054894

Structure parameters

• Chemical name: (2E)-N-(3-methylphenyl)-2-{2-[(2-oxo-2H-chromen-3-yl)methoxy]benzylidene}hydrazinecarbothioamide
• Formula: C25 H21 N3 O3 S
• Calculated formula: C25 H21 N3 O3 S
• SMILES: S=C(N/N=C/c1c(OCc2c(=O)oc3ccccc3c2)cccc1)Nc1cccc(c1)C
• Title of publication: Robustness of a thioamide {⋯H‒N‒CS}2synthon: synthesis and the effect of substituents on the formation of layered to cage-like supramolecular networks in coumarin‒thiosemicarbazone hybrids
• Authors of publication: Hameed, Aminah; Shafiq, Zahid; Yaqub, Muhammad; Hussain, Mazhar; Ahmad, Hafiz Badaruddin; Tahir, Muhammad Nawaz; Naseer, Muhammad Moazzam
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 8
• Pages of publication: 6052
• a: 7.2519 ± 0.0003 Å
• b: 11.3182 ± 0.0005 Å
• c: 13.2908 ± 0.0007 Å
• α: 91.507 ± 0.002°
• β: 98.145 ± 0.003°
• γ: 94.768 ± 0.002°
• Cell volume: 1075.35 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No