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Information card for entry 2000106
Preview
| Coordinates | 2000106.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H25 N5 O2 |
|---|---|
| Calculated formula | C17 H25 N5 O2 |
| SMILES | O=C1NCCCN2CCCN(C2)CCCNC(=O)c2cc1cnc2 |
| Title of publication | Structure of a pyridyl-containing macrobicyclic molecule, potential transition-metal complexing agent and NADH model precursor |
| Authors of publication | Dutasta, J. P.; Gellon, G.; Pierre, J. L.; Averbuch-Pouchot, M. T.; Durif, A. |
| Journal of publication | Acta Crystallographica, Section C: Crystal Structure Communications |
| Year of publication | 1990 |
| Journal volume | 46 |
| Journal issue | 2 |
| Pages of publication | 259 - 261 |
| a | 10.734 ± 0.009 Å |
| b | 20.806 ± 0.01 Å |
| c | 7.625 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1702.9 Å3 |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P b n 21 |
| Hall space group symbol | P 2c -2ab |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.055 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301791 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/00 Each referenced PubChem compound corresponds to the full crystal structure. |
2000106.cif |
| 199775 | 2017-08-16 | cif/2/00/01/ (antanas@kurmis) Updating bibliography in entries 2000103, 2000105, 2000106, 2000107, 2000110, 2000111, 2000113, 2000114, 2000115, 2000116, 2000117, 2000118, 2000122, 2000123, 2000124, 2000125, 2000129, 2000132. |
2000106.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
2000106.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2000106.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. |
2000106.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/' |
2000106.cif |
| 14 | 2008-01-13 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2000106.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. |
2000106.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) |
2000106.cif |
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Users of the data should acknowledge the original authors of the
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