Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505485
Preview
| Coordinates | 1505485.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | theobromine malonic acid |
|---|---|
| Chemical name | theobromine malonic acid |
| Formula | C10 H12 N4 O6 |
| Calculated formula | C10 H12 N4 O6 |
| SMILES | C(C(=O)O)C(=O)O.c12c(N(C(=O)NC1=O)C)ncn2C |
| Title of publication | Powder X-ray diffraction as an emerging method to structurally characterize organic solids. |
| Authors of publication | Karki, Shyam; Fábián, László; Friscić, Tomislav; Jones, William |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 16 |
| Pages of publication | 3133 - 3136 |
| a | 12.44248 ± 0.0006 Å |
| b | 12.90355 ± 0.00055 Å |
| c | 7.67255 ± 0.00026 Å |
| α | 90° |
| β | 91.2464 ± 0.0023° |
| γ | 90° |
| Cell volume | 1231.55 ± 0.09 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 R(I) for significantly intense reflections | 0.02868 |
| Goodness-of-fit parameter for all reflections | 1.57 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505485.cif |
| 201954 | 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. |
1505485.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. |
1505485.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505485.cif |
| 45660 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505484, 1505485 via cif-deposit CGI script. |
1505485.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.