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Information card for entry 4032646
Preview
| Coordinates | 4032646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H15 N3 O |
|---|---|
| Calculated formula | C21 H15 N3 O |
| SMILES | O=C1N(c2ccccc2C21N=Nc1c2cccc1)Cc1ccccc1 |
| Title of publication | Synthesis of Spiro[indazole-3,3'-indolin]-2'-ones via [3 + 2] Dipolar Cycloaddition of Arynes with 3-Diazoindolin-2-ones and Indazolo[2,3-c]quinazolin-6(5H)-ones by Subsequent Thermal Isomerization. |
| Authors of publication | Cheng, Bin; Zu, Bing; Bao, Bian; Li, Yun; Wang, Renqi; Zhai, Hongbin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 15 |
| Pages of publication | 8228 - 8233 |
| a | 8.624 ± 0.003 Å |
| b | 10.522 ± 0.003 Å |
| c | 10.648 ± 0.003 Å |
| α | 65.64 ± 0.03° |
| β | 71.71 ± 0.03° |
| γ | 85.02 ± 0.02° |
| Cell volume | 834.7 ± 0.5 Å3 |
| Cell temperature | 298.84 ± 0.1 K |
| Ambient diffraction temperature | 298.84 ± 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 | 0.0973 |
| Residual factor for significantly intense reflections | 0.0614 |
| Weighted residual factors for significantly intense reflections | 0.1507 |
| Weighted residual factors for all reflections included in the refinement | 0.1898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032646.cif |
| 200706 | 2017-09-12 | cif/ Updating files of 4032646, 4032647 Original log message: Adding full bibliography for 4032646--4032647.cif. |
4032646.cif |
| 198810 | 2017-07-20 | cif/ Adding structures of 4032646 via cif-deposit CGI script. |
4032646.cif |
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Users of the data should acknowledge the original authors of the
structural data.