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Information card for entry 4024600
Preview
| Coordinates | 4024600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H38 Br2 N2 O10 |
|---|---|
| Calculated formula | C30 H38 Br2 N2 O10 |
| SMILES | Brc1ccc(cc1)[C@H]1C[C@]([NH3+])(CC1)C(=O)OC.Brc1ccc(cc1)[C@H]1C[C@]([NH3+])(CC1)C(=O)OC.[O-]C(=O)[C@H](O)[C@@H](O)C(=O)[O-] |
| Title of publication | Scalable Synthesis and Isolation of the Four Stereoisomers of Methyl 1-Amino-3-(4-bromophenyl)cyclopentanecarboxylate, Useful Intermediates for the Synthesis of S1P1 Receptor Agonists |
| Authors of publication | Grier A. Wallace; Thomas D. Gordon; Martin E. Hayes; Donald B. Konopacki; Shannon R. Fix-Stenzel; Xiaolei Zhang; Pintipa Grongsaard; Kevin P. Cusack; Lisa M. Schaffter; Rodger F. Henry; Robert H. Stoffel |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 4886 - 4889 |
| a | 15.9 ± 0.004 Å |
| b | 6.2937 ± 0.0017 Å |
| c | 16.234 ± 0.004 Å |
| α | 90° |
| β | 107.461 ± 0.004° |
| γ | 90° |
| Cell volume | 1549.7 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255805 (current) | 2020-09-02 | cif/4 Fixing Z values and formulae |
4024600.cif |
| 178425 | 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 4/02/46. |
4024600.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4024600.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024600.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024600.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. |
4024600.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. |
4024600.cif |
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