Information card for entry 7054896

Structure parameters

• Chemical name: (2E)-N-(2,4-dichlorophenyl)-2-{2-[(2-oxo-2H-chromen-3-yl)methoxy]benzylidene}hydrazinecarbothioamide
• Formula: C24 H17 Cl2 N3 O3 S
• Calculated formula: C24 H17 Cl2 N3 O3 S
• SMILES: Clc1c(NC(=S)N/N=C/c2c(OCc3c(=O)oc4ccccc4c3)cccc2)ccc(Cl)c1
• 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: 16.0381 ± 0.0011 Å
• b: 9.7005 ± 0.0007 Å
• c: 15.3686 ± 0.0009 Å
• α: 90°
• β: 108.349 ± 0.002°
• γ: 90°
• Cell volume: 2269.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1076
• 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