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Information card for entry 1504344
Preview
| Coordinates | 1504344.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H19 Cl2 N3 O3 |
|---|---|
| Calculated formula | C19 H19 Cl2 N3 O3 |
| SMILES | Clc1c(Cl)ccc(c1)C1c2c(=O)n(C)c(C)cc2OC(=C1C#N)N.OCC |
| Title of publication | Structural simplification of bioactive natural products with multicomponent synthesis. 2. antiproliferative and antitubulin activities of pyrano[3,2-c]pyridones and pyrano[3,2-c]quinolones. |
| Authors of publication | Magedov, Igor V.; Manpadi, Madhuri; Ogasawara, Marcia A.; Dhawan, Adriana S.; Rogelj, Snezna; Van Slambrouck, Severine; Steelant, Wim F. A.; Evdokimov, Nikolai M.; Uglinskii, Pavel Y.; Elias, Eerik M.; Knee, Erica J.; Tongwa, Paul; Antipin, Mikhail Yu; Kornienko, Alexander |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2008 |
| Journal volume | 51 |
| Journal issue | 8 |
| Pages of publication | 2561 - 2570 |
| a | 9.12 ± 0.006 Å |
| b | 10.251 ± 0.006 Å |
| c | 11.299 ± 0.007 Å |
| α | 71.757 ± 0.008° |
| β | 74.66 ± 0.009° |
| γ | 80.836 ± 0.009° |
| Cell volume | 964.1 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1419 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1504344.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 {}' |
1504344.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504344.cif |
| 41972 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504344 via cif-deposit CGI script. |
1504344.cif |
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