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Information card for entry 7158013
Preview
| Coordinates | 7158013.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 Cl2 N2 |
|---|---|
| Calculated formula | C21 H20 Cl2 N2 |
| SMILES | Clc1cc2c(c(n(c2cc1)C)C)Cc1c(n(c2c1cc(Cl)cc2)C)C |
| Title of publication | Selectfluor facilitated bridging of indoles to bis(indolyl)methanes using methyl <i>tert</i>-butyl ether as a new methylene precursor. |
| Authors of publication | Jin, Jiang; Li, Yinghua; Xiang, Shiqun; Fan, Weibin; Guo, Shiwei; Huang, Deguang |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4076 - 4081 |
| a | 8.8647 ± 0.0005 Å |
| b | 10.0294 ± 0.0006 Å |
| c | 11.7597 ± 0.0005 Å |
| α | 110.64 ± 0.005° |
| β | 90.771 ± 0.004° |
| γ | 112.601 ± 0.005° |
| Cell volume | 889.76 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0567 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1441 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7158013.cif |
| 266172 | 2021-06-05 | cif/ Updating files of 7158011, 7158012, 7158013, 7158014, 7158015 Original log message: Adding full bibliography for 7158011--7158015.cif. |
7158013.cif |
| 263963 | 2021-04-08 | cif/ Adding structures of 7158011, 7158012, 7158013, 7158014, 7158015 via cif-deposit CGI script. |
7158013.cif |
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Users of the data should acknowledge the original authors of the
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