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Information card for entry 4503283
Preview
| Coordinates | 4503283.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [3][4] |
|---|---|
| Formula | C21 H24 N2 O5 |
| Calculated formula | C21 H24 N2 O5 |
| SMILES | C1(CC(=O)c2c(cc(cc2O1)[O-])O)c1ccc(cc1)O.C1C[NH+]2CCN1CC2 |
| Title of publication | Assembling Extended Structures with Flavonoids |
| Authors of publication | Timmons, Daren J.; Pacheco, Matthew R.; Fricke, Kyle A.; Slebodnick, Carla |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 8 |
| Pages of publication | 2765 |
| a | 10.551 ± 0.003 Å |
| b | 17.532 ± 0.003 Å |
| c | 11.5 ± 0.003 Å |
| α | 90° |
| β | 116.49 ± 0.03° |
| γ | 90° |
| Cell volume | 1903.9 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0942 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0664 |
| Weighted residual factors for all reflections included in the refinement | 0.0746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.792 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503283.cif |
| 179563 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/32. |
4503283.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503283.cif |
| 41459 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503281, 4503282, 4503283, 4503284 via cif-deposit CGI script. |
4503283.cif |
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Users of the data should acknowledge the original authors of the
structural data.