Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7209836
Preview
| Coordinates | 7209836.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Indomethacin Nicotinamide (1/1) |
|---|---|
| Chemical name | 2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid Pyridine-3-carboxamide (1/1) |
| Formula | C25 H22 Cl N3 O5 |
| Calculated formula | C25 H22 Cl N3 O5 |
| SMILES | Clc1ccc(C(=O)n2c(c(c3cc(OC)ccc23)CC(=O)O)C)cc1.O=C(N)c1cnccc1 |
| Title of publication | Application of hydrogen-bond propensity calculations to an indomethacin–nicotinamide (1 : 1) co-crystal |
| Authors of publication | Majumder, Mridul; Buckton, Graham; Rawlinson-Malone, Clare F.; Williams, Adrian C.; Spillman, Mark J.; Pidcock, Elna; Shankland, Kenneth |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 20 |
| Pages of publication | 4041 |
| a | 17.198 ± 0.0008 Å |
| b | 5.0156 ± 0.0002 Å |
| c | 27.3815 ± 0.0015 Å |
| α | 90° |
| β | 97.311 ± 0.002° |
| γ | 90° |
| Cell volume | 2342.68 ± 0.19 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. |
7209836.cif |
| 180429 | 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 7/20/98. |
7209836.cif |
| 86108 | 2013-05-09 | cif/ Adding structures of 7209836 via cif-deposit CGI script. |
7209836.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.