Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1515454
Preview
| Coordinates | 1515454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Hzapp |
|---|---|
| Formula | C12.5 H15 N2 O3 |
| Calculated formula | C12.5 H15 N2 O3 |
| SMILES | Cc1c(c(=O)ccn1c1ccc(cc1)N)O.CO.O |
| 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 | 12.965 ± 0.0017 Å |
| b | 14.378 ± 0.0018 Å |
| c | 12.9795 ± 0.0016 Å |
| α | 90° |
| β | 90.445 ± 0.008° |
| γ | 90° |
| Cell volume | 2419.4 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0809 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1515454.cif |
| 129076 | 2014-12-26 | Fixing formulae and Z values for several entries |
1515454.cif |
| 111817 | 2014-04-28 | cif/ Adding structures of 1515452, 1515453, 1515454, 1515455, 1515456, 1515457, 1515458, 1515459 via cif-deposit CGI script. |
1515454.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.