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Information card for entry 1505310
Preview
| Coordinates | 1505310.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H21 N |
|---|---|
| Calculated formula | C26 H21 N |
| SMILES | N1=CC2C(=CC(=C1c1ccccc1)c1ccccc1)c1ccccc1CC2 |
| Title of publication | Novel synthesis of azepine derivatives via copper-mediated cyclization of 2-aza-hepta-2,4-dien-6-ynyl anions. Intramolecular addition of organocopper centers to the C-C triple bond. |
| Authors of publication | Lyaskovskyy, Volodymyr; Bergander, Klaus; Fröhlich, Roland; Würthwein, Ernst-Ulrich |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 1049 - 1052 |
| a | 18.143 ± 0.001 Å |
| b | 5.596 ± 0.001 Å |
| c | 18.413 ± 0.001 Å |
| α | 90° |
| β | 95.66 ± 0.01° |
| γ | 90° |
| Cell volume | 1860.3 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505310.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505310.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505310.cif |
| 45502 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505309, 1505310 via cif-deposit CGI script. |
1505310.cif |
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Users of the data should acknowledge the original authors of the
structural data.