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Information card for entry 1506354
Preview
| Coordinates | 1506354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C9 H8 I N O2 |
|---|---|
| Calculated formula | C9 H8 I N O2 |
| SMILES | Ic1cc(c2ON(C(=O)c2c1)C)C |
| 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 | 4.1515 ± 0.0005 Å |
| b | 16.0162 ± 0.0012 Å |
| c | 14.1406 ± 0.0011 Å |
| α | 90° |
| β | 97.411 ± 0.005° |
| γ | 90° |
| Cell volume | 932.37 ± 0.15 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| 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 | 0.037 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.071 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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. |
1506354.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. |
1506354.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506354.cif |
| 50247 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506354 via cif-deposit CGI script. |
1506354.cif |
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Users of the data should acknowledge the original authors of the
structural data.