Information card for entry 7229534

Structure parameters

• Chemical name: (2E)-N-(2-methylphenyl)-2-{2-[(2-oxo-2H-chromen-3-yl)methoxy]benzylidene}hydrazinecarbothioamide, 1,4-dioxane solvate
• Formula: C29 H28 N3 O5 S
• Calculated formula: C29 H29 N3 O5 S
• SMILES: S=C(N/N=C/c1c(OCc2cc3c(oc2=O)cccc3)cccc1)Nc1ccccc1C.O1CCOCC1
• Title of publication: Structure guided or structure guiding? Mixed carbon/hydrogen bonding in a bis-Schiff base of N-allyl isatin
• Authors of publication: Hussain, Majid; Bauzá, Antonio; Frontera, Antonio; Lo, Kong Mun; Naseer, Muhammad Moazzam
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 150
• a: 7.5875 ± 0.0006 Å
• b: 11.9287 ± 0.0008 Å
• c: 15.8232 ± 0.0013 Å
• α: 82.931 ± 0.003°
• β: 78.678 ± 0.002°
• γ: 75.529 ± 0.003°
• Cell volume: 1355.58 ± 0.18 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: 0.0671
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No