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Information card for entry 7226985
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| Coordinates | 7226985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193861 (current) | 2017-03-05 | cif/ Updating files of 7226985 Original log message: Adding full bibliography for 7226985.cif. |
7226985.cif |
| 187778 | 2016-11-03 | cif/ Adding structures of 7226985 via cif-deposit CGI script. |
7226985.cif |
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Users of the data should acknowledge the original authors of the
structural data.