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Information card for entry 1555096
Preview
| Coordinates | 1555096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H13 Cl I3 N O2 |
|---|---|
| Calculated formula | C21 H13 Cl I3 N O2 |
| SMILES | IC1=NC(=C(C21c1c(C(=C2c2ccc(Cl)cc2)I)cccc1)C(=O)OCC)I |
| Title of publication | Expedient and Divergent Tandem One-Pot Synthesis of Benz[e]indole and Spiro[indene-1,3'-pyrrole] Derivatives from Alkyne-Tethered Chalcones/Cinnamates and TosMIC. |
| Authors of publication | Zhang, Xue; Feng, Chengjie; Jiang, Tao; Li, Yifei; Pan, Ling; Xu, Xianxiu |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 14 |
| Pages of publication | 3576 - 3579 |
| a | 8.885 ± 0.0008 Å |
| b | 11.599 ± 0.001 Å |
| c | 11.638 ± 0.0011 Å |
| α | 87.07 ± 0.002° |
| β | 72.279 ± 0.001° |
| γ | 76.183 ± 0.002° |
| Cell volume | 1109.11 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555096.cif |
| 238318 | 2019-11-24 | cif/ Adding structures of 1555096 via cif-deposit CGI script. |
1555096.cif |
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Users of the data should acknowledge the original authors of the
structural data.