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Information card for entry 1501662
Preview
| Coordinates | 1501662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 15 |
|---|---|
| Formula | C18 H18 N4 O4 S |
| Calculated formula | C18 H18 N4 O4 S |
| SMILES | S=C(N/N=C\1c2ccccc2NC1=O)Nc1cc(OC)c(OC)c(OC)c1 |
| Title of publication | Synthesis and structure-activity evaluation of isatin-β-thiosemicarbazones with improved selective activity toward multidrug-resistant cells expressing P-glycoprotein. |
| Authors of publication | Hall, Matthew D.; Brimacombe, Kyle R.; Varonka, Matthew S.; Pluchino, Kristen M.; Monda, Julie K.; Li, Jiayang; Walsh, Martin J.; Boxer, Matthew B.; Warren, Timothy H.; Fales, Henry M.; Gottesman, Michael M. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2011 |
| Journal volume | 54 |
| Journal issue | 16 |
| Pages of publication | 5878 - 5889 |
| a | 13.6739 ± 0.0008 Å |
| b | 17.3161 ± 0.0011 Å |
| c | 14.9225 ± 0.0009 Å |
| α | 90° |
| β | 98.051 ± 0.001° |
| γ | 90° |
| Cell volume | 3498.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0802 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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. |
1501662.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1501662.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501662.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501662.cif |
| 35019 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501662 via cif-deposit CGI script. |
1501662.cif |
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