Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8101356
Preview
| Coordinates | 8101356.cif |
|---|---|
| External links | PubChem |
| Formula | C21 H29 N O |
|---|---|
| Calculated formula | C21 H29 N O |
| SMILES | C1CC[C@@H]2[C@H]([C@@H](C=C[C@H]12)CCCCC)C(=O)Nc1ccccc1.C1CC[C@H]2[C@@H]([C@H](C=C[C@@H]12)CCCCC)C(=O)Nc1ccccc1 |
| Title of publication | Crystal structure of 5-(1-pentyl)-2,3,3aα,4,5,7aα-hexahydroindene- 4α-carboxanilide, C~21~H~29~NO |
| Authors of publication | Kaltia, Seppo; Matikainen, Jorma; Hase, Tapio; Mutikainen, Ilpo |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2000 |
| Journal volume | 215 |
| Journal issue | 4 |
| Pages of publication | 585 - 586 |
| a | 16.775 ± 0.003 Å |
| b | 9.539 ± 0.002 Å |
| c | 23.524 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3764.2 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0915 |
| Weighted residual factors for significantly intense reflections | 0.2029 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101356.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
8101356.cif |
| 102820 | 2014-02-24 | cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101356.cif |
| 100676 | 2014-02-06 | cif/8/ (antanas@lokys.ibt.lt) Adding volume number. |
8101356.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101356.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. |
8101356.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. |
8101356.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/' |
8101356.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8101356.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. |
8101356.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) |
8101356.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.