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Information card for entry 4026001
Preview
| Coordinates | 4026001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H16 N2 |
|---|---|
| Calculated formula | C18 H16 N2 |
| SMILES | c12c(c3n(c4c(c3)cccc4)C)cn(c1cccc2)C |
| Title of publication | Iodine-Induced Regioselective C-C and C-N Bonds Formation of N-Protected Indoles |
| Authors of publication | Ying-Xiu Li; Ke-Gong Ji; Hai-Xi Wang; Shaukat Ali; Yong-Min Liang |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 744 - 747 |
| a | 11.2936 ± 0.0015 Å |
| b | 7.2657 ± 0.001 Å |
| c | 17.145 ± 0.002 Å |
| α | 90° |
| β | 96.463 ± 0.007° |
| γ | 90° |
| Cell volume | 1397.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026001.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4026001.cif |
| 178439 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60. |
4026001.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026001.cif |
| 37410 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4026001 via cif-deposit CGI script. |
4026001.cif |
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Users of the data should acknowledge the original authors of the
structural data.