Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7050240
Preview
| Coordinates | 7050240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H28 N2 |
|---|---|
| Calculated formula | C32 H28 N2 |
| SMILES | n12c3c(cc1[C@](C)([C@@](C)([C@@]12Nc2c(C1)cccc2)c1ccccc1)c1ccccc1)cccc3.n12c3c(cc1[C@@](C)([C@](C)([C@]12Nc2c(C1)cccc2)c1ccccc1)c1ccccc1)cccc3 |
| Title of publication | Persistent radical effect in the intramolecular addition of benzylic radicals onto ketenimines: selective cross-coupling of α-(indol-2-yl)benzyl radicals with the 1-cyano-1-methylethyl radical |
| Authors of publication | Mateo Alajarín; Angel Vidal; María-Mar Ortín; Delia Bautista |
| Journal of publication | New J. Chem. |
| Year of publication | 2004 |
| Journal volume | 28 |
| Journal issue | 5 |
| Pages of publication | 570 - 577 |
| a | 10.1741 ± 0.0008 Å |
| b | 10.6139 ± 0.0009 Å |
| c | 11.3542 ± 0.0009 Å |
| α | 97.425 ± 0.001° |
| β | 90.136 ± 0.001° |
| γ | 110.437 ± 0.001° |
| Cell volume | 1137.81 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7050240.cif |
| 180056 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/02. |
7050240.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7050240.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050240.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7050240.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7050240.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7050240.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050240.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7050240.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7050240.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.