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Information card for entry 4020787
Preview
| Coordinates | 4020787.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H25 N2 O6 |
|---|---|
| Calculated formula | C18 H25 N2 O6 |
| SMILES | O=C(O)[C@@H](O)[C@H](O)C(=O)[O-].[nH]1c[nH+]cc1[C@@H]1C[C@H]1C#CCCC(C)(C)C |
| Title of publication | An Efficient Multigram Synthesis of the Potent Histamine H~3~ Antagonist GT-2331 and the Reassessment of the Absolute Configuration |
| Authors of publication | Huaqing Liu; Francis A. Kerdesky; Lawrence A. Black; Michael Fitzgerald; Rodger Henry; Timothy A. Esbenshade; Arthur A. Hancock; Youssef L. Bennani |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2004 |
| Journal volume | 69 |
| Pages of publication | 192 - 194 |
| a | 7.1376 ± 0.0009 Å |
| b | 7.597 ± 0.001 Å |
| c | 36.333 ± 0.005 Å |
| α | 90 ± 0.002° |
| β | 90 ± 0.002° |
| γ | 90 ± 0.002° |
| Cell volume | 1970.2 ± 0.4 Å3 |
| Cell temperature | 183.2 K |
| Ambient diffraction temperature | 183.2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4020787.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4020787.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4020787.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4020787.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. |
4020787.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/' |
4020787.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4020787.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. |
4020787.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) |
4020787.cif |
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Users of the data should acknowledge the original authors of the
structural data.