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Information card for entry 4025059
Preview
| Coordinates | 4025059.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | trans 1,4 bis-N-CBZ-1,4-dimethyl ester |
|---|---|
| Chemical name | trans 1,4-bis-phenoxycarbonylamino-cyclohexane-1,4-dicarboxylic acid dimethyl ester |
| Formula | C26 H30 N2 O8 |
| Calculated formula | C26 H30 N2 O8 |
| SMILES | C(=O)(NC1(C(=O)OC)CCC(NC(=O)OCc2ccccc2)(C(=O)OC)CC1)OCc1ccccc1 |
| Title of publication | Synthesis of Conformationally Constrained Diaminodicarboxylic Acid Derivatives |
| Authors of publication | Robin A. Weatherhead; Michael D. Carducci; Eugene A. Mash |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 8773 - 8778 |
| a | 10.2758 ± 0.0006 Å |
| b | 7.1597 ± 0.0004 Å |
| c | 16.6143 ± 0.001 Å |
| α | 90° |
| β | 92.775 ± 0.001° |
| γ | 90° |
| Cell volume | 1220.91 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0734 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192777 (current) | 2017-03-02 | cod/ Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the 'cod-tools' repository (rev. 5000). The correction was mainly focused on removing misspelt versions of the '_symmetry_Int_Tables' and '_space_group_IT_number' data items. |
4025059.cif |
| 178429 | 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 4/02/50. |
4025059.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4025059.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025059.cif |
| 1061 | 2010-03-31 | Fixing tags from unrecognised_tag.lst |
4025059.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. |
4025059.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4025059.cif |
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