Information card for entry 4518224

Structure parameters

• Chemical name: (2E)-N-cyclohexyl-2-({2-[(2-oxo-2H-1-benzopyran-3-yl)methoxy]phenyl} methylidene)hydrazine-1-carbothioamide
• Formula: C24 H25 N3 O3 S
• Calculated formula: C23.115 H23.3775 N3 O3 S
• 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: 17.8975 ± 0.0013 Å
• b: 11.9162 ± 0.0008 Å
• c: 41.526 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8856.3 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1747
• 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: Yes
• Has Fobs: No