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Information card for entry 4030172
Preview
| Coordinates | 4030172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H13 N O3 |
|---|---|
| Calculated formula | C17 H13 N O3 |
| SMILES | O=c1n(OC)c(c(c2c1cccc2)c1ccccc1)C=O |
| Title of publication | Metal-free iodine(III)-promoted synthesis of isoquinolones. |
| Authors of publication | Chen, Zhi-Wei; Zhu, Yi-Zhou; Ou, Jin-Wang; Wang, Ya-Ping; Zheng, Jian-Yu |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 22 |
| Pages of publication | 10988 - 10998 |
| a | 8.4145 ± 0.0017 Å |
| b | 8.9482 ± 0.0018 Å |
| c | 17.838 ± 0.004 Å |
| α | 90° |
| β | 102.12 ± 0.03° |
| γ | 90° |
| Cell volume | 1313.2 ± 0.5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0635 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.127 |
| Weighted residual factors for all reflections included in the refinement | 0.1388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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. |
4030172.cif |
| 178480 | 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 4/03/01. |
4030172.cif |
| 131378 | 2015-02-07 | cif/ Updating files of 4030170, 4030171, 4030172, 4030173 Original log message: Adding full bibliography for 4030170--4030173.cif. |
4030172.cif |
| 127436 | 2014-11-16 | cif/ Adding structures of 4030172 via cif-deposit CGI script. |
4030172.cif |
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Users of the data should acknowledge the original authors of the
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