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Information card for entry 4114197
Preview
| Coordinates | 4114197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H25 N O6 |
|---|---|
| Calculated formula | C19 H25 N O6 |
| SMILES | C1C[C@H]2OCCC[C@@]2(C)O[C@]1(C)CCOC(=O)c1ccc(cc1)N(=O)=O.C1C[C@@H]2OCCC[C@]2(C)O[C@@]1(C)CCOC(=O)c1ccc(cc1)N(=O)=O |
| Title of publication | Stereoselective Construction of Cyclic Ethers Using a Tandem Two-Component Etherification: Elucidation of the Role of Bismuth Tribromide |
| Authors of publication | P. Andrew Evans; Jian Cui; Santosh J. Gharpure; Robert J. Hinkle |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 11456 - 11457 |
| a | 6.9308 ± 0.0018 Å |
| b | 7.6574 ± 0.0019 Å |
| c | 33.874 ± 0.009 Å |
| α | 90° |
| β | 92.563 ± 0.006° |
| γ | 90° |
| Cell volume | 1796 ± 0.8 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0656 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1249 |
| Weighted residual factors for all reflections included in the refinement | 0.1296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4114197.cif |
| 178912 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41. |
4114197.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114197.cif |
| 67480 | 2012-09-26 | cif/ Adding structures of 4114197 via cif-deposit CGI script. |
4114197.cif |
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Users of the data should acknowledge the original authors of the
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