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Information card for entry 1546241
Preview
| Coordinates | 1546241.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H34 F3 N3 O2 |
|---|---|
| Calculated formula | C41 H34 F3 N3 O2 |
| SMILES | FC(F)(F)c1ccc(C2N=C3N(C(C#Cc4ccccc4)(C=2)c2ccccc2)c2c(N3CCC3=CCCCC3)ccc(c2)C(=O)OC)cc1 |
| Title of publication | Cascade Synthesis of Benzimidazole-Linked Pyrroles via Copper Catalyzed Oxidative Cyclization and Ketonization. |
| Authors of publication | Ye, Tzuen-Yang; Selvaraju, Manikandan; Sun, Chung-Ming |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 12 |
| Pages of publication | 3103 - 3106 |
| a | 9.5081 ± 0.0013 Å |
| b | 13.6271 ± 0.0019 Å |
| c | 14.3689 ± 0.0019 Å |
| α | 105.485 ± 0.007° |
| β | 106.87 ± 0.007° |
| γ | 99.403 ± 0.008° |
| Cell volume | 1657.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1394 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1546241.cif |
| 198438 | 2017-07-05 | cif/ Updating files of 1546241, 1546242 Original log message: Adding full bibliography for 1546241--1546242.cif. |
1546241.cif |
| 197537 | 2017-06-06 | cif/ Adding structures of 1546241 via cif-deposit CGI script. |
1546241.cif |
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Users of the data should acknowledge the original authors of the
structural data.