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Information card for entry 7205524
Preview
| Coordinates | 7205524.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1:1 Cocrystal of nitrofurantoin and 4-hydroxybenzoic acid |
|---|---|
| Chemical name | 1:1 Cocrystal of nitrofurantoin and 4-hydroxybenzoic acid |
| Formula | C15 H12 N4 O8 |
| Calculated formula | C15 H12 N4 O8 |
| SMILES | o1c(ccc1N(=O)=O)/C=N/N1C(=O)NC(=O)C1.Oc1ccc(cc1)C(=O)O |
| Title of publication | Characterization, physicochemical and photo-stability of a co-crystal involving an antibiotic drug, nitrofurantoin, and 4-hydroxybenzoic acid |
| Authors of publication | Vangala, Venu R.; Chow, Pui Shan; Tan, Reginald B. H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 3 |
| Pages of publication | 759 |
| a | 10.298 ± 0.002 Å |
| b | 6.4096 ± 0.0013 Å |
| c | 24.68 ± 0.007 Å |
| α | 90° |
| β | 108.08 ± 0.03° |
| γ | 90° |
| Cell volume | 1548.6 ± 0.7 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0599 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.1546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7205524.cif |
| 180386 | 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 7/20/55. |
7205524.cif |
| 171654 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8. |
7205524.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205524.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205524.cif |
| 14720 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205524 via cif-deposit CGI script. |
7205524.cif |
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Users of the data should acknowledge the original authors of the
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