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Information card for entry 7157312
Preview
| Coordinates | 7157312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 N O2 |
|---|---|
| Calculated formula | C21 H17 N O2 |
| Title of publication | Copper-catalysed synthesis of 3-hydroxyisoindolin-1-ones from benzylcyanide 2-iodobenzamides. |
| Authors of publication | Kavala, Veerababurao; Wang, Chen-Yu; Wang, Cheng-Chuan; Patil, Prakash Bhimrao; Fang, ChiaChi; Kuo, Chun-Wei; Yao, Ching-Fa |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 5 |
| Pages of publication | 988 - 998 |
| a | 9.7191 ± 0.0017 Å |
| b | 10.2939 ± 0.0019 Å |
| c | 10.63 ± 0.002 Å |
| α | 61.607 ± 0.006° |
| β | 63.029 ± 0.005° |
| γ | 87.604 ± 0.006° |
| Cell volume | 813.1 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0879 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157312.cif |
| 249027 | 2020-03-05 | cif/ Updating files of 7157310, 7157311, 7157312 Original log message: Adding full bibliography for 7157310--7157312.cif. |
7157312.cif |
| 246943 | 2020-01-17 | cif/ Adding structures of 7157310, 7157311, 7157312 via cif-deposit CGI script. |
7157312.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.