Information card for entry 7215763

Structure parameters

• Chemical name: 4-hydroxy-3[1-(3,4,5-trimethoxy-benzylimino)-ethyl]chromen-2-one
• Formula: C21 H21 N O6
• Calculated formula: C21 H21 N O6
• SMILES: O1C(=O)C(/C(=O)c2ccccc12)=C(/NCc1cc(OC)c(OC)c(OC)c1)C
• Title of publication: A structural framework of biologically active coumarin derivatives: crystal structure and Hirshfeld surface analysis
• Authors of publication: Małecka, Magdalena; Budzisz, Elzbieta
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 29
• Pages of publication: 6654
• a: 4.6927 ± 0.0003 Å
• b: 13.1132 ± 0.001 Å
• c: 14.7084 ± 0.0014 Å
• α: 90°
• β: 90.09 ± 0.006°
• γ: 90°
• Cell volume: 905.1 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No