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Information card for entry 4030332
Preview
| Coordinates | 4030332.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H15 N3 O |
|---|---|
| Calculated formula | C20 H15 N3 O |
| SMILES | O=c1n(Nc2ccccc2)c(nc2c1cccc2)c1ccccc1 |
| Title of publication | Palladium-Catalyzed Cascade Reaction of 2-Amino-N'-arylbenzohydrazides with Triethyl Orthobenzoates To Construct Indazolo[3,2-b]quinazolinones. |
| Authors of publication | Yang, Weiguang; Qiao, Rui; Chen, Jiuxi; Huang, Xiaobo; Liu, Miaochang; Gao, Wenxia; Ding, Jinchang; Wu, Huayue |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 482 |
| a | 9.0361 ± 0.0018 Å |
| b | 9.7342 ± 0.0019 Å |
| c | 10.511 ± 0.002 Å |
| α | 83.842 ± 0.004° |
| β | 69.579 ± 0.004° |
| γ | 68.224 ± 0.004° |
| Cell volume | 804.3 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0722 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1564 |
| Weighted residual factors for all reflections included in the refinement | 0.1906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| 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. |
4030332.cif |
| 178482 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03. |
4030332.cif |
| 130730 | 2015-02-04 | cif/ Updating files of 4030332, 4030333 Original log message: Adding full bibliography for 4030332--4030333.cif. |
4030332.cif |
| 128670 | 2014-12-13 | cif/ Adding structures of 4030332 via cif-deposit CGI script. |
4030332.cif |
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Users of the data should acknowledge the original authors of the
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