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Information card for entry 1515456
Preview
| Coordinates | 1515456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Hbt6p |
|---|---|
| Formula | C14 H14 N2 O3 S |
| Calculated formula | C14 H14 N2 O3 S |
| SMILES | O=c1ccn(c(c1O)C)c1ccc2c(c1)scn2.OC |
| Title of publication | N-Aryl-substituted 3-(β-D-glucopyranosyloxy)-2-methyl-4(1H)-pyridinones as agents for Alzheimer's therapy |
| Authors of publication | Scott, Lauren E.; Telpoukhovskaia, Maria; Rodríguez-Rodríguez, Cristina; Merkel, Michael; Bowen, Meryn L.; Page, Brent D. G.; Green, David E.; Storr, Tim; Thomas, Fancy; Allen, David D.; Lockman, Paul R.; Patrick, Brian O.; Adam, Michael J.; Orvig, Chris |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | 642 |
| a | 11.368 ± 0.002 Å |
| b | 11.457 ± 0.002 Å |
| c | 12.809 ± 0.002 Å |
| α | 67.679 ± 0.01° |
| β | 76.787 ± 0.011° |
| γ | 74.165 ± 0.011° |
| Cell volume | 1470 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0581 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515456.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. |
1515456.cif |
| 111817 | 2014-04-28 | cif/ Adding structures of 1515452, 1515453, 1515454, 1515455, 1515456, 1515457, 1515458, 1515459 via cif-deposit CGI script. |
1515456.cif |
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Users of the data should acknowledge the original authors of the
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