Information card for entry 4518223

Structure parameters

• Chemical name: (2E)-N-(2,4-dimethylphenyl)-2-({2-[(2-oxo-2H-1-benzopyran-3-yl)methoxy]phenyl} methylidene)hydrazine-1-carbothioamide
• Formula: C26 H23 N3 O3 S
• Calculated formula: C26 H23 N3 O3 S
• SMILES: S=C(N/N=C/c1c(OCc2cc3c(oc2=O)cccc3)cccc1)Nc1c(cc(cc1)C)C
• Title of publication: Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV-Vis) Characterization, and Quantum Chemical Analysis.
• Authors of publication: Basri, Rabia; Khalid, Muhammad; Shafiq, Zahid; Tahir, Muhammad Suleman; Khan, Muhammad Usman; Tahir, Muhammad Nawaz; Naseer, Muhammad Moazzam; Braga, Ataualpa Albert Carmo
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 46
• Pages of publication: 30176 - 30188
• a: 8.2958 ± 0.0013 Å
• b: 11.681 ± 0.003 Å
• c: 12.753 ± 0.003 Å
• α: 88.841 ± 0.006°
• β: 89.295 ± 0.006°
• γ: 71.562 ± 0.006°
• Cell volume: 1172.1 ± 0.4 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: 0.0765
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No