Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206693
Preview
| Coordinates | 7206693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5H-dibenz(b,f)azepine-5-carboxamide 2-(1-((4- chlorophenyl)carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid (1/1) |
|---|---|
| Chemical name | 5H-dibenz[b,f]azepine-5-carboxamide 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid (1/1) |
| Formula | C34 H28 Cl N3 O5 |
| Calculated formula | C34 H28 Cl N3 O5 |
| SMILES | N1(c2ccccc2C=Cc2c1cccc2)C(=O)N.n1(c(c(c2c1ccc(c2)OC)CC(=O)O)C)C(=O)c1ccc(cc1)Cl |
| Title of publication | A carbamazepine-indomethacin (1 : 1) cocrystal produced by milling |
| Authors of publication | Majumder, Mridul; Buckton, Graham; Rawlinson-Malone, Clare; Williams, Adrian C.; Spillman, Mark J.; Shankland, Norman; Shankland, Kenneth |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 21 |
| Pages of publication | 6327 |
| a | 10.2447 ± 0.0003 Å |
| b | 29.148 ± 0.001 Å |
| c | 10.2114 ± 0.0003 Å |
| α | 90° |
| β | 106.636 ± 0.002° |
| γ | 90° |
| Cell volume | 2921.62 ± 0.16 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| 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 |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206693.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7206693.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206693.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206693.cif |
| 29985 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206693 via cif-deposit CGI script. |
7206693.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.