Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2007503
Preview
| Coordinates | 2007503.cif |
|---|---|
| External links | ChemSpider |
| Formula | C17 H15 N3 |
|---|---|
| Calculated formula | C17 H15 N3 |
| SMILES | n12c3CCCCCc3cc(c2nc2ccccc12)C#N |
| Title of publication | 2,3,4,5-Tetrahydrocyclohepta[b]pyrido[2,1-a]benzimidazole-7-carbonitrile |
| Authors of publication | Elgemeie, Galal E. H.; Fathy, Nahed M.; Hopf, Henning; Dix, Ina; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Pages of publication | 1107 - 1109 |
| a | 8.105 ± 0.004 Å |
| b | 9.292 ± 0.004 Å |
| c | 10.283 ± 0.004 Å |
| α | 109.67 ± 0.03° |
| β | 102.76 ± 0.03° |
| γ | 107.14 ± 0.02° |
| Cell volume | 651.3 ± 0.5 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 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 significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201955 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/00 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2007503.cif |
| 31976 | 2012-01-03 | cif/ Adding Hall spacegroup symbols to thos recently corrected COD entries where it was possible to derive the Hall symbol from symmetry operators. |
2007503.cif |
| 31972 | 2012-01-03 | cif/ Removing asteriscs (symbols '*') from the names that could be easily processed by Perl, completing biliography in 1/1100665.cif, and manually fixing author names in some entries. |
2007503.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2007503.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2007503.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. |
2007503.cif |
| 481 | 2008-11-20 | Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/*.cif; \ do ( \ if grep -q '_journal_volume *C' $i && \ grep -q '_journal_name_full .*Acta *Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume *C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full .*/_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done |
2007503.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/' |
2007503.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2007503.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. |
2007503.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) |
2007503.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.