Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7205199
Preview
| Coordinates | 7205199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 205596 (3631-97-01) |
|---|---|
| Formula | C17 H18 N4 O5 |
| Calculated formula | C17 H18 N4 O5 |
| SMILES | N1(C)C(=O)N(C)c2c(C1=O)n(C)cn2.c1(ccc(O)cc1)/C=C/C(=O)O |
| Title of publication | Cocrystals of nutraceutical p-coumaric acid with caffeine and theophylline: polymorphism and solid-state stability explored in detail using their crystal graphs |
| Authors of publication | Schultheiss, Nate; Roe, Melanie; Boerrigter, Stephan X. M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 611 |
| a | 6.5225 ± 0.0004 Å |
| b | 10.6474 ± 0.0006 Å |
| c | 23.2444 ± 0.0014 Å |
| α | 90° |
| β | 93.983 ± 0.002° |
| γ | 90° |
| Cell volume | 1610.37 ± 0.17 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0536 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1295 |
| Weighted residual factors for all reflections included in the refinement | 0.1367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205199.cif |
| 180382 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/51. |
7205199.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205199.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205199.cif |
| 31982 | 2012-01-03 | cif/ Removing the last asteriscs from author names, and adding _chemical_name_systematic tags to two entries where the substance name was attached to the author name loop, yielding a very strange co-author name :). |
7205199.cif |
| 14571 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205199, 7205200 via cif-deposit CGI script. |
7205199.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.