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Information card for entry 4503282
Preview
| Coordinates | 4503282.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | [1][4] |
|---|---|
| Formula | C21 H22 N2 O4 |
| Calculated formula | C21 H22 N2 O4 |
| SMILES | c1(c(c(=O)c2cc(ccc2o1)O)O)c1ccccc1.C1CN2CCN1CC2 |
| 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 | 6.3156 ± 0.0014 Å |
| b | 12.822 ± 0.002 Å |
| c | 22.026 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1783.6 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0396 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0611 |
| Weighted residual factors for all reflections included in the refinement | 0.0627 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| 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 |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4503282.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. |
4503282.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503282.cif |
| 41459 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503281, 4503282, 4503283, 4503284 via cif-deposit CGI script. |
4503282.cif |
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Users of the data should acknowledge the original authors of the
structural data.