Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4021065
Preview
| Coordinates | 4021065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C17 H13 N3 O |
|---|---|
| Calculated formula | C17 H13 N3 O |
| SMILES | N1(\C(=C(/N)C#N)c2ccccc2C1=O)Cc1ccccc1 |
| Title of publication | An Unexpected Three-Component Condensation Leading to Amino- (3-oxo-2,3-dihydro-1H-isoindol-1-ylidene)- acetonitriles |
| Authors of publication | Till Opatz; Dorota Ferenc |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2004 |
| Journal volume | 69 |
| Pages of publication | 8496 - 8499 |
| a | 7.7688 ± 0.0008 Å |
| b | 11.0129 ± 0.0003 Å |
| c | 16.3245 ± 0.0014 Å |
| α | 90° |
| β | 92.127 ± 0.005° |
| γ | 90° |
| Cell volume | 1395.71 ± 0.19 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Weighted residual factors for significantly intense reflections | 0.1662 |
| 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. |
4021065.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. |
4021065.cif |
| 178388 | 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 4/02/10. |
4021065.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021065.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021065.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. |
4021065.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4021065.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/' |
4021065.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4021065.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. |
4021065.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) |
4021065.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.