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Information card for entry 7229498
Preview
| Coordinates | 7229498.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H12 N2 O5 |
|---|---|
| Calculated formula | C13 H12 N2 O5 |
| SMILES | O=C1N(c2ccccc2/C1=C(N(=O)=O)\C(=O)OCC)C |
| Title of publication | TiCl4/DMAP mediated Z-selective knovenagel condensation of isatins with nitroacetates and related compounds |
| Authors of publication | Zhu, Luyi; Yan, Peipei; Zhang, Lvye; Chen, Zhangtao; Zeng, Xiaofei; Zhong, Guofu |
| Journal of publication | RSC Advances |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 81 |
| Pages of publication | 51352 |
| a | 8.4937 ± 0.0009 Å |
| b | 8.684 ± 0.001 Å |
| c | 10.0187 ± 0.0009 Å |
| α | 70.661 ± 0.01° |
| β | 81.94 ± 0.008° |
| γ | 64.185 ± 0.011° |
| Cell volume | 627.68 ± 0.13 Å3 |
| Cell temperature | 294.3 ± 0.1 K |
| Ambient diffraction temperature | 294.3 ± 0.1 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 | 0.0591 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1449 |
| Weighted residual factors for all reflections included in the refinement | 0.16 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229498.cif |
| 202596 | 2017-11-04 | cif/ Adding structures of 7229498 via cif-deposit CGI script. |
7229498.cif |
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Users of the data should acknowledge the original authors of the
structural data.