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Information card for entry 4030892
Preview
| Coordinates | 4030892.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H11 N O |
|---|---|
| Calculated formula | C15 H11 N O |
| SMILES | [nH]1c(cc2c(c1=O)cccc2)c1ccccc1 |
| Title of publication | Isoquinolone Synthesis through SNAr Reaction of 2-Halobenzonitriles with Ketones Followed by Cyclization. |
| Authors of publication | Mayo, Muhammad Shareef; Yu, Xiaoqiang; Feng, Xiujuan; Yamamoto, Yoshinori; Bao, Ming |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 8 |
| Pages of publication | 3998 - 4002 |
| a | 3.882 ± 0.005 Å |
| b | 12.069 ± 0.014 Å |
| c | 12.451 ± 0.016 Å |
| α | 106.586 ± 0.014° |
| β | 94.219 ± 0.019° |
| γ | 90.27 ± 0.02° |
| Cell volume | 557.4 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1549 |
| Residual factor for significantly intense reflections | 0.1247 |
| Weighted residual factors for significantly intense reflections | 0.3586 |
| Weighted residual factors for all reflections included in the refinement | 0.3851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
4030892.cif |
| 178487 | 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 4/03/08. |
4030892.cif |
| 171446 | 2015-12-11 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tag with malformed values from multiple entries. |
4030892.cif |
| 138275 | 2015-06-05 | cif/ Updating files of 4030892 Original log message: Adding full bibliography for 4030892.cif. |
4030892.cif |
| 134529 | 2015-03-31 | cif/ Adding structures of 4030892 via cif-deposit CGI script. |
4030892.cif |
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Users of the data should acknowledge the original authors of the
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