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Information card for entry 4506858
Preview
| Coordinates | 4506858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C2-tail |
|---|---|
| Formula | C28 H34 N2 O6 |
| Calculated formula | C28 H34 N2 O6 |
| SMILES | C1(=O)C2(Cc3c(ccc(c3C2)OCC)OCC)NC(=O)C2(Cc3c(ccc(c3C2)OCC)OCC)N1 |
| Title of publication | Organic Crystal Engineering with 1,4-Piperazine-2,5-diones. 8. Synthesis, Crystal Packing, and Thermochemistry of Piperazinediones Derived from 2-Amino-4,7-dialkoxyindan-2-carboxylic Acids |
| Authors of publication | Wells, Kirk E.; Weatherhead, Robin A.; Murigi, Francis N.; Nichol, Gary S.; Carducci, Michael D.; Selby, Hugh D.; Mash, Eugene A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 5056 |
| a | 9.8429 ± 0.0013 Å |
| b | 6.119 ± 0.0008 Å |
| c | 21.635 ± 0.003 Å |
| α | 90° |
| β | 91.328 ± 0.002° |
| γ | 90° |
| Cell volume | 1302.7 ± 0.3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 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 | 0.0701 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179604 (current) | 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 4/50/68. |
4506858.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506858.cif |
| 71845 | 2013-01-21 | cif/ Adding structures of 4506858 via cif-deposit CGI script. |
4506858.cif |
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Users of the data should acknowledge the original authors of the
structural data.