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Information card for entry 4025058
Preview
| Coordinates | 4025058.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | spirobisaminoester HCl salt |
|---|---|
| Formula | C11 H20 Cl2 N2 O4 |
| Calculated formula | C11 H20 Cl2 N2 O4 |
| SMILES | [Cl-].[Cl-].C12(CC(C1)([NH3+])C(=O)OC)CC(C2)([NH3+])C(=O)OC |
| 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 | 8.681 ± 0.006 Å |
| b | 16.982 ± 0.012 Å |
| c | 11.343 ± 0.008 Å |
| α | 90° |
| β | 90.511 ± 0.013° |
| γ | 90° |
| Cell volume | 1672 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2342 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.774 |
| 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. |
4025058.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. |
4025058.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4025058.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025058.cif |
| 1124 | 2010-04-23 | cif/{2,4,7} Fixing syntax errors (tag names missing leading underscode), tag order in coordinate loop and autor names in 17 recently corrected CIFs. |
4025058.cif |
| 1061 | 2010-03-31 | Fixing tags from unrecognised_tag.lst |
4025058.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. |
4025058.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. |
4025058.cif |
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