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Information card for entry 1504342
Preview
| Coordinates | 1504342.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C20 H15 Cl N2 O5 |
|---|---|
| Calculated formula | C20 H15 Cl N2 O5 |
| SMILES | Clc1cc2[C@]3(CC(=O)N(C3=O)Cc3ccccc3)C(=O)N(c2cc1)CC(=O)O |
| Title of publication | Discovery of a new class of potent, selective, and orally bioavailable CRTH2 (DP2) receptor antagonists for the treatment of allergic inflammatory diseases. |
| Authors of publication | Crosignani, Stefano; Page, Patrick; Missotten, Marc; Colovray, Véronique; Cleva, Christophe; Arrighi, Jean-François; Atherall, John; Macritchie, Jackie; Martin, Thierry; Humbert, Yves; Gaudet, Marilène; Pupowicz, Doris; Maio, Maurizio; Pittet, Pierre-André; Golzio, Lucia; Giachetti, Claudio; Rocha, Cynthia; Bernardinelli, Gérald; Filinchuk, Yaroslav; Scheer, Alexander; Schwarz, Matthias K.; Chollet, André |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2008 |
| Journal volume | 51 |
| Journal issue | 7 |
| Pages of publication | 2227 - 2243 |
| a | 5.3438 ± 0.0003 Å |
| b | 10.7546 ± 0.0006 Å |
| c | 32.137 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1846.9 ± 0.2 Å3 |
| Cell temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for all reflections included in the refinement | 0.056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.88 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504342.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504342.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504342.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1504342.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504342.cif |
| 41971 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504342, 1504343 via cif-deposit CGI script. |
1504342.cif |
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Users of the data should acknowledge the original authors of the
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