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Information card for entry 4030200
Preview
| Coordinates | 4030200.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H13 Cl N2 O2 |
|---|---|
| Calculated formula | C19 H13 Cl N2 O2 |
| SMILES | c1(ccc(cc1)c1c2c(cc(c1)OC(=O)C)n1c(cccc1)n2)Cl |
| Title of publication | Substituent electronic effects govern direct intramolecular C-N cyclization of N-(Biphenyl)pyridin-2-amines induced by hypervalent iodine(III) reagents. |
| Authors of publication | Chu, Jean-Ho; Hsu, Wen-Ting; Wu, Yi-Hua; Chiang, Meng-Fan; Hsu, Nan-Hai; Huang, Hao-Ping; Wu, Ming-Jung |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 23 |
| Pages of publication | 11395 - 11408 |
| a | 24.266 ± 0.017 Å |
| b | 5.72 ± 0.004 Å |
| c | 13.017 ± 0.01 Å |
| α | 90° |
| β | 120.428 ± 0.01° |
| γ | 90° |
| Cell volume | 1558 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.1849 |
| Residual factor for significantly intense reflections | 0.0749 |
| Weighted residual factors for significantly intense reflections | 0.1801 |
| Weighted residual factors for all reflections included in the refinement | 0.2653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030200.cif |
| 178481 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02. |
4030200.cif |
| 131388 | 2015-02-07 | cif/ Updating files of 4030200, 4030201 Original log message: Adding full bibliography for 4030200--4030201.cif. |
4030200.cif |
| 127704 | 2014-11-21 | cif/ Adding structures of 4030200 via cif-deposit CGI script. |
4030200.cif |
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