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Information card for entry 7117466
Preview
| Coordinates | 7117466.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H27 N3 O9 S |
|---|---|
| Calculated formula | C27 H27 N3 O9 S |
| Title of publication | Catalytic chemoselective [3+3] cycloadditions of azomethine ylides with quinone monoimides leading to the construction of a dihydrobenzoxazine scaffold |
| Authors of publication | Cong-Shuai Wang; Ren-Yi Zhu; Yu-Chen Zhang; Feng Shi |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 11798 |
| a | 8.3006 ± 0.0006 Å |
| b | 9.3862 ± 0.0007 Å |
| c | 17.717 ± 0.0015 Å |
| α | 86.352 ± 0.004° |
| β | 87.532 ± 0.004° |
| γ | 77.772 ± 0.004° |
| Cell volume | 1345.68 ± 0.18 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0938 |
| Residual factor for significantly intense reflections | 0.0693 |
| Weighted residual factors for significantly intense reflections | 0.201 |
| Weighted residual factors for all reflections included in the refinement | 0.2277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117466.cif |
| 148150 | 2015-07-12 | cif/ Adding structures of 7117466, 7117467 via cif-deposit CGI script. |
7117466.cif |
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Users of the data should acknowledge the original authors of the
structural data.