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Information card for entry 4025447
Preview
| Coordinates | 4025447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H31 Br O8 S |
|---|---|
| Calculated formula | C25 H31 Br O8 S |
| SMILES | Brc1ccc(C(=O)OC[C@H]2[C@@H]([C@H](C(=O)CC2)OS(=O)(=O)C[C@]23C(=O)C[C@H](CC2)C3(C)C)OC)cc1 |
| Title of publication | Catalytic Enantioselective Total Synthesis of (-)-Platyphyllide and Its Structural Revision |
| Authors of publication | Shiharu Hiraoka; Shinji Harada; Atsushi Nishida |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 3871 - 3874 |
| a | 7.352 ± 0.014 Å |
| b | 7.528 ± 0.014 Å |
| c | 45.19 ± 0.08 Å |
| α | 90° |
| β | 90.33 ± 0.03° |
| γ | 90° |
| Cell volume | 2501 ± 8 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0947 |
| Residual factor for significantly intense reflections | 0.0636 |
| Weighted residual factors for significantly intense reflections | 0.1656 |
| Weighted residual factors for all reflections included in the refinement | 0.194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.923 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178433 (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 4/02/54. |
4025447.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025447.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025447.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4025447.cif |
| 11238 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025447 via cif-deposit CGI script. |
4025447.cif |
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Users of the data should acknowledge the original authors of the
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