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Information card for entry 7211922
Preview
| Coordinates | 7211922.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H24 N6 O8 |
|---|---|
| Calculated formula | C21 H24 N6 O8 |
| SMILES | O=C(Nc1[nH]c(=O)c2ncc(nc2n1)C(OC)OC)C(C)(C)C.OC(=O)c1cc(N(=O)=O)ccc1 |
| Title of publication | Recognition study of substituted benzoic acids by 7-substituted pterin receptors in solution and solid phases |
| Authors of publication | Goswami, Shyamaprosad; Hazra, Anita; Jana, Subrata; Fun, Hoong-Kun |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 5 |
| Pages of publication | 1501 |
| a | 8.4059 ± 0.0003 Å |
| b | 11.7146 ± 0.0004 Å |
| c | 11.8703 ± 0.0004 Å |
| α | 92.873 ± 0.002° |
| β | 92.647 ± 0.002° |
| γ | 104.299 ± 0.002° |
| Cell volume | 1129.18 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7211922.cif |
| 180450 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/19. |
7211922.cif |
| 92494 | 2014-01-12 | cif/ Adding structures of 7211920, 7211921, 7211922 via cif-deposit CGI script. |
7211922.cif |
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Users of the data should acknowledge the original authors of the
structural data.