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Information card for entry 4021723
Preview
| Coordinates | 4021723.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-(1-tert-Butyl-1-methoxy-2,2-dimethyl-propyl)-2-isopropyl-benzene 4 |
|---|---|
| Formula | C19 H32 O |
| Calculated formula | C19 H32 O |
| Title of publication | Structure, Conformation, and Stereodynamics of the Atropisomers of Highly Hindered Benzyl Ethers |
| Authors of publication | Daniele Casarini; Carmine Coluccini; Lodovico Lunazzi; Andrea Mazzanti |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 4490 - 4496 |
| a | 14.6581 ± 0.0011 Å |
| b | 12.0535 ± 0.0009 Å |
| c | 9.6751 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1709.4 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1414 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178395 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/17. |
4021723.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4021723.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021723.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021723.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4021723.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021723.cif |
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Users of the data should acknowledge the original authors of the
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