Information card for entry 7226985

Structure parameters

• Chemical name: 3,4-dihydro-(3Z)-(2-oxohex-5-enylidene)-1,4-benzoxazin-2-one
• Formula: C14 H13 N O3
• Calculated formula: C14 H13 N O3
• SMILES: O1C(=O)C(=C\C(=O)CCC=C)\Nc2ccccc12
• Title of publication: An enolate ion as a synthon in biocatalytic synthesis of 3,4-dihydro-2(1H)-quinoxalinones and 3,4-dihydro-1,4-benzoxazin-2-ones: lemon juice as an alternative to hazardous solvents and catalysts
• Authors of publication: Petronijević, Jelena; Bugarčić, Zorica; Bogdanović, Goran A.; Stefanović, Srđan; Janković, Nenad
• Journal of publication: Green Chem.
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 707
• a: 14.2032 ± 0.0008 Å
• b: 4.6426 ± 0.0003 Å
• c: 18.5046 ± 0.001 Å
• α: 90°
• β: 99.389 ± 0.006°
• γ: 90°
• Cell volume: 1203.84 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No