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Information card for entry 4032647
Preview
| Coordinates | 4032647.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H15 N3 O |
|---|---|
| Calculated formula | C21 H15 N3 O |
| SMILES | O=c1n2nc3ccccc3c2c2ccccc2n1Cc1ccccc1 |
| 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 | 13.8956 ± 0.0011 Å |
| b | 15.1725 ± 0.001 Å |
| c | 18.2472 ± 0.0009 Å |
| α | 90° |
| β | 102.099 ± 0.007° |
| γ | 90° |
| Cell volume | 3761.6 ± 0.4 Å3 |
| Cell temperature | 293.26 ± 0.1 K |
| Ambient diffraction temperature | 293.26 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1237 |
| Residual factor for significantly intense reflections | 0.0714 |
| Weighted residual factors for significantly intense reflections | 0.1884 |
| Weighted residual factors for all reflections included in the refinement | 0.2182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| 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. |
4032647.cif |
| 200706 | 2017-09-12 | cif/ Updating files of 4032646, 4032647 Original log message: Adding full bibliography for 4032646--4032647.cif. |
4032647.cif |
| 198811 | 2017-07-20 | cif/ Adding structures of 4032647 via cif-deposit CGI script. |
4032647.cif |
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Users of the data should acknowledge the original authors of the
structural data.