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Information card for entry 8100936
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| Coordinates | 8100936.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Formula | C20 H22 N4 O |
|---|---|
| Calculated formula | C20 H22 N4 O |
| SMILES | N1=C(C)C(C(=O)N1c1ccccc1)=C(Nc1c(N)cccc1)CCC |
| Title of publication | Crystal structure of 1-(4-propanoyl-2,4-dihydro-5-methyl-2-phenyl- 3H-pyrazol-3-oneimine)-2-aminobenzene, C~19~H~20~N~4~O, and of 1- (4-butanoyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-oneimine)-2- aminobenzene, C~20~H~22~N~4~O |
| Authors of publication | Uzoukwu, Bieluonwu A.; Gloe, Karsten; Duddeck, Helmut; Rademacher, Otto |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2001 |
| Journal volume | 216 |
| Journal issue | 2 |
| Pages of publication | 251 - 254 |
| a | 8.83 ± 0.002 Å |
| b | 9.171 ± 0.002 Å |
| c | 11.4 ± 0.003 Å |
| α | 77.956 ± 0.019° |
| β | 77.41 ± 0.02° |
| γ | 83.97 ± 0.02° |
| Cell volume | 879.4 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| 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. |
8100936.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8100936.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
8100936.cif |
| 103186 | 2014-02-27 | cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8100936.cif |
| 100679 | 2014-02-06 | cif/8/ (antanas@lokys.ibt.lt) Adding paper volume. |
8100936.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8100936.cif |
| 31979 | 2012-01-03 | cif/ Removing asteriscs from author names in 146 more COD entries. |
8100936.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. |
8100936.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/' |
8100936.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8100936.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. |
8100936.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) |
8100936.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.