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Information card for entry 7224365
Preview
| Coordinates | 7224365.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H20 N2 O2 |
|---|---|
| Calculated formula | C23 H20 N2 O2 |
| SMILES | o1nc(c(c1c1ccccc1NC)c1ccccc1)c1ccc(OC)cc1 |
| Title of publication | Synthesis of 3,4,5-trisubstituted isoxazoles via 1,3-dipolar cycloaddition/SO2 extrusion of benzoisothiazole-2,2-dioxide-3-ylidenes with nitrile oxides |
| Authors of publication | Cao, Guorui; Wang, Yu; Cui, Tao; Huang, Longjiang; Teng, Dawei |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 6.184 ± 0.002 Å |
| b | 9.236 ± 0.004 Å |
| c | 16.222 ± 0.007 Å |
| α | 89.408 ± 0.015° |
| β | 86.301 ± 0.013° |
| γ | 82.719 ± 0.012° |
| Cell volume | 917.1 ± 0.6 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0896 |
| Residual factor for significantly intense reflections | 0.0776 |
| Weighted residual factors for significantly intense reflections | 0.1989 |
| Weighted residual factors for all reflections included in the refinement | 0.2069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176832 (current) | 2016-02-23 | cif/ Adding structures of 7224365 via cif-deposit CGI script. |
7224365.cif |
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