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Information card for entry 7151442
Preview
| Coordinates | 7151442.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H22 N2 O6 |
|---|---|
| Calculated formula | C17 H22 N2 O6 |
| SMILES | C1(CCC(CC1)C(C)(C)C)OC(=O)c1c(cc(cc1)N(=O)=O)N(=O)=O |
| Title of publication | Low-temperature X-ray structural studies of the ester and ether derivatives of cis- and trans-4-tert-butyl cyclohexanol and 2-adamantanol: application of the variable oxygen probe to determine the relative ?-donor ability of C?H and C?C bonds |
| Authors of publication | Spiniello, Marisa; White, Jonathan M. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 17 |
| Pages of publication | 3094 |
| a | 15.388 ± 0.005 Å |
| b | 7.129 ± 0.001 Å |
| c | 16.839 ± 0.006 Å |
| α | 90° |
| β | 112.56 ± 0.03° |
| γ | 90° |
| Cell volume | 1705.9 ± 0.9 Å3 |
| Cell temperature | 130 ± 0.2 K |
| Ambient diffraction temperature | 130 ± 0.2 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180300 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/14. |
7151442.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151442.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151442.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7151442.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151442.cif |
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Users of the data should acknowledge the original authors of the
structural data.