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Information card for entry 1508374
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| Coordinates | 1508374.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | tert-Butyl 4-(2-tert-butoxy-2-oxoethyl)piperizine-1-carboxylate |
|---|---|
| Formula | C15 H28 N2 O4 |
| Calculated formula | C15 H28 N2 O4 |
| SMILES | N1(CCN(CC1)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
| Title of publication | Synthesis and Molecular Structure of tert-Butyl 4-(2-tert-butoxy-2-oxoethyl)piperazine-1-carboxylate |
| Authors of publication | Mamat, Constantin; Flemming, Anke; Köckerling, Martin |
| Journal of publication | Crystals |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | 90 - 95 |
| a | 8.4007 ± 0.0002 Å |
| b | 16.4716 ± 0.0004 Å |
| c | 12.4876 ± 0.0003 Å |
| α | 90° |
| β | 90.948 ± 0.001° |
| γ | 90° |
| Cell volume | 1727.71 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0801 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1791 |
| Weighted residual factors for all reflections included in the refinement | 0.1969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508374.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508374.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508374.cif |
| 68914 | 2012-11-24 | cif/ Adding structures of 1508374 via cif-deposit CGI script. |
1508374.cif |
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Users of the data should acknowledge the original authors of the
structural data.