Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240195
Preview
| Coordinates | 2240195.cif |
|---|---|
| Structure factors | 2240195.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(3-Carboxypropanamido)–2-hydroxybenzoic acid monohydrate |
|---|---|
| Formula | C11 H13 N O7 |
| Calculated formula | C11 H13 N O7 |
| SMILES | OC(=O)c1c(O)cc(NC(=O)CCC(=O)O)cc1.O |
| Title of publication | Crystal structure of 4-(3-carboxypropanamido)-2-hydroxybenzoic acid monohydrate |
| Authors of publication | Tahir, Muhammad Nawaz; Ahmed, Muhammad Naeem; Butt, Arshad Farooq; Shad, Hazoor Ahmad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1254 - o1255 |
| a | 25.2516 ± 0.0019 Å |
| b | 8.4656 ± 0.0005 Å |
| c | 12.4732 ± 0.001 Å |
| α | 90° |
| β | 117.446 ± 0.003° |
| γ | 90° |
| Cell volume | 2366.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0762 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240195.cif 2240195.hkl |
| 181901 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240195.cif 2240195.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240195.cif 2240195.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240195.cif 2240195.hkl |
| 127318 | 2014-11-15 | cif/ hkl/ Adding structures of 2240195 via cif-deposit CGI script. |
2240195.cif 2240195.hkl |
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.