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Information card for entry 7242072
Preview
| Coordinates | 7242072.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H11 N O5 |
|---|---|
| Calculated formula | C14 H11 N O5 |
| SMILES | C1(C(=O)C(=CC2=Nc3c(ccc(c3)OC)OC=12)O)OC |
| Title of publication | Simple and efficient syntheses of 2-hydroxy-3H-phenoxazin-3-ones by aerobic oxidative cross-cyclocondensation in water |
| Authors of publication | Li, Wenhao; Duan, Wenxue; Tang, Qingxuan; Li, Zhan-Ting; Yang, Guanyu |
| Journal of publication | Green Chemistry |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 3 |
| Pages of publication | 1136 - 1139 |
| a | 14.4314 ± 0.0008 Å |
| b | 4.4645 ± 0.0003 Å |
| c | 18.5538 ± 0.0011 Å |
| α | 90° |
| β | 90.744 ± 0.005° |
| γ | 90° |
| Cell volume | 1195.3 ± 0.13 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 | 0.0786 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242072.cif |
| 262667 | 2021-03-05 | cif/ Updating files of 7242065, 7242066, 7242067, 7242068, 7242069, 7242070, 7242071, 7242072 Original log message: Adding full bibliography for 7242065--7242072.cif. |
7242072.cif |
| 260943 | 2021-01-14 | cif/ Adding structures of 7242065, 7242066, 7242067, 7242068, 7242069, 7242070, 7242071, 7242072 via cif-deposit CGI script. |
7242072.cif |
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Users of the data should acknowledge the original authors of the
structural data.