Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505178
Preview
| Coordinates | 1505178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | theophylline:acetaminophen cocrystal (1:1) |
|---|---|
| Chemical name | theophylline:acetaminophen cocrystal (1:1) |
| Formula | C15 H17 N5 O4 |
| Calculated formula | C15 H17 N5 O4 |
| SMILES | c1nc2c(C(=O)N(C)C(=O)N2C)[nH]1.c1(ccc(cc1)O)NC(=O)C |
| Title of publication | The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State |
| Authors of publication | Childs, Scott L.; Stahly, G. Patrick; Park, Aeri |
| Journal of publication | Molecular Pharmaceutics |
| Year of publication | 2007 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 323 |
| a | 8.7337 ± 0.0002 Å |
| b | 15.3838 ± 0.0003 Å |
| c | 11.5271 ± 0.0003 Å |
| α | 90° |
| β | 99.256 ± 0.002° |
| γ | 90° |
| Cell volume | 1528.59 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0607 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1221 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1505178.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1505178.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505178.cif |
| 45391 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505174, 1505175, 1505176, 1505177, 1505178, 1505179, 1505180, 1505181 via cif-deposit CGI script. |
1505178.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.