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Information card for entry 1505035
Preview
| Coordinates | 1505035.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Benzo[1,2-b;4,3-b']dithiophene-4,5-dione |
|---|---|
| Chemical name | Benzo[1,2-b;4,3-b']dithiophene-4,5-dione |
| Formula | C10 H4 O2 S2 |
| Calculated formula | C10 H4 O2 S2 |
| SMILES | s1c2c(c3c(scc3)C(=O)C2=O)cc1 |
| Title of publication | Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1. |
| Authors of publication | Hyatt, Janice L.; Wadkins, Randy M.; Tsurkan, Lyudmila; Hicks, Latorya D.; Hatfield, M. Jason; Edwards, Carol C.; Ross, 2nd, Charles R; Cantalupo, Stephanie A.; Crundwell, Guy; Danks, Mary K.; Guy, R. Kip; Potter, Philip M. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2007 |
| Journal volume | 50 |
| Journal issue | 23 |
| Pages of publication | 5727 - 5734 |
| a | 8.96 ± 0.0002 Å |
| b | 14.8156 ± 0.0003 Å |
| c | 6.7569 ± 0.0002 Å |
| α | 90° |
| β | 102.962 ± 0.002° |
| γ | 90° |
| Cell volume | 874.11 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0686 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1505035.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. |
1505035.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505035.cif |
| 45292 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505035 via cif-deposit CGI script. |
1505035.cif |
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