Information card for entry 7215765

Structure parameters

• Chemical name: 4-hydroxy-3-[(2-imidazol-1-yl-ethylimino)-methyl]-chromen-2-one
• Formula: C16 H15 N3 O3
• Calculated formula: C16 H15 N3 O3
• SMILES: O1C(=O)C(/C(=O)c2ccccc12)=C/NCCCn1cncc1
• 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: 8.166 ± 0.003 Å
• b: 17.642 ± 0.003 Å
• c: 10.775 ± 0.004 Å
• α: 90°
• β: 117.06 ± 0.02°
• γ: 90°
• Cell volume: 1382.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0366
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No