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Information card for entry 8100335
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| Coordinates | 8100335.cif |
|---|---|
| External links | ChemSpider |
| Formula | C21 H19 N3 O2 |
|---|---|
| Calculated formula | C21 H19 N3 O2 |
| SMILES | O=C1N(N(C(=O)c2c(n(c(c12)C)c1ccccc1)C)c1ccccc1)C |
| Title of publication | Crystal structure of 1,2,3,4-tetrahydro-2,6-diphenyl-3,5,7-trimethyl- 6H-pyrrolo[3,4-d]pyridazine-1,4-dione, C~21~H~19~N~3~O~2~ |
| Authors of publication | Kochel, Andrzej; Malinka, Wiseław; Redzicka, Aleksandra |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2003 |
| Journal volume | 218 |
| Journal issue | 2 |
| Pages of publication | 235 - 236 |
| a | 8.3845 ± 0.001 Å |
| b | 23.223 ± 0.0019 Å |
| c | 8.8285 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1719 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 373 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 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. |
8100335.cif |
| 200430 | 2017-09-11 | cif/8/10/03/ Correcting the _chemical_formula_sum and _chemical_formula_structural data item values in entry 8100335 by changing them from 'C19 H19 N3 O2' to 'C21 H19 N3 O2' after consulting the original publication. |
8100335.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
8100335.cif |
| 105732 | 2014-03-12 | cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8100335.cif |
| 102998 | 2014-02-24 | cif/8/10/03/ Fixing diacritics in author names. |
8100335.cif |
| 100883 | 2014-02-08 | cif/8/10/ (antanas@lokys.ibt.lt) Adding volume numbers, changing journal name to a more informative one. |
8100335.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8100335.cif |
| 1043 | 2010-03-18 | Fixed tags from unrecognised-tag list |
8100335.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. |
8100335.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/' |
8100335.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8100335.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. |
8100335.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) |
8100335.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.