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Information card for entry 1501665
Preview
| Coordinates | 1501665.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H17 Cl2 F N4 O |
|---|---|
| Calculated formula | C18 H17 Cl2 F N4 O |
| SMILES | Clc1ccc(cc1)[C@@H]1Nc2ncnn2[C@@H](C1)c1c(F)cccc1Cl.OC.Clc1ccc(cc1)[C@H]1Nc2ncnn2[C@H](C1)c1c(F)cccc1Cl.OC |
| Title of publication | Design, synthesis, and biological evaluation of triazolo-pyrimidine derivatives as novel inhibitors of hepatitis B virus surface antigen (HBsAg) secretion. |
| Authors of publication | Yu, Wenquan; Goddard, Cally; Clearfield, Elizabeth; Mills, Courtney; Xiao, Tong; Guo, Haitao; Morrey, John D.; Motter, Neil E.; Zhao, Kang; Block, Timothy M.; Cuconati, Andrea; Xu, Xiaodong |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2011 |
| Journal volume | 54 |
| Journal issue | 16 |
| Pages of publication | 5660 - 5670 |
| a | 8.1141 ± 0.0006 Å |
| b | 10.4273 ± 0.0008 Å |
| c | 22.6565 ± 0.0017 Å |
| α | 90° |
| β | 108.576 ± 0.001° |
| γ | 90° |
| Cell volume | 1817.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1501665.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501665.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501665.cif |
| 35022 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501665 via cif-deposit CGI script. |
1501665.cif |
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