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Information card for entry 1546231
Preview
| Coordinates | 1546231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H28 N2 O2 |
|---|---|
| Calculated formula | C34 H28 N2 O2 |
| SMILES | c1(ccccc1)N1C(=O)C2(C(=CC(=C2c2ccccc2)CC)c2ccccc2)C(=N1)c1ccc(cc1)OC |
| Title of publication | Synthesis of Spiropentadiene Pyrazolones by Rh(III)-Catalyzed Formal sp(3) C-H Activation/Annulation. |
| Authors of publication | Zheng, Jiuan; Li, Panpan; Gu, Meng; Lin, Aijun; Yao, Hequan |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 11 |
| Pages of publication | 2829 - 2832 |
| a | 9.9922 ± 0.0018 Å |
| b | 19.11 ± 0.004 Å |
| c | 21.951 ± 0.004 Å |
| α | 89.352 ± 0.002° |
| β | 86.158 ± 0.002° |
| γ | 85.402 ± 0.002° |
| Cell volume | 4168.6 ± 1.4 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 | 0.0875 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.2088 |
| Weighted residual factors for all reflections included in the refinement | 0.236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546231.cif |
| 197376 | 2017-06-05 | cif/ Adding structures of 1546231 via cif-deposit CGI script. |
1546231.cif |
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Users of the data should acknowledge the original authors of the
structural data.