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Information card for entry 1506353
Preview
| Coordinates | 1506353.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C23 H21 F4 N O4 |
|---|---|
| Calculated formula | C23 H21 F4 N O4 |
| SMILES | Fc1cc(cc(/C(=C\CCCC(=O)OC)c2cc3C(=O)N(Oc3c(c2)C)C)c1)C(F)(F)F |
| Title of publication | Synthesis, anti-HIV activity, and metabolic stability of new alkenyldiarylmethane HIV-1 non-nucleoside reverse transcriptase inhibitors. |
| Authors of publication | Deng, Bo-Liang; Hartman, Tracy L.; Buckheit, Jr, Robert W; Pannecouque, Christophe; De Clercq, Erik; Fanwick, Phillip E.; Cushman, Mark |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2005 |
| Journal volume | 48 |
| Journal issue | 19 |
| Pages of publication | 6140 - 6155 |
| a | 8.8822 ± 0.0007 Å |
| b | 9.7444 ± 0.0009 Å |
| c | 12.9675 ± 0.0017 Å |
| α | 76.306 ± 0.004° |
| β | 72.48 ± 0.006° |
| γ | 89.873 ± 0.005° |
| Cell volume | 1036.98 ± 0.19 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.068 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MO-Kα |
| 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. |
1506353.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506353.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506353.cif |
| 50246 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506353 via cif-deposit CGI script. |
1506353.cif |
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Users of the data should acknowledge the original authors of the
structural data.