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Information card for entry 4104079
Preview
| Coordinates | 4104079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H21 Br O3 |
|---|---|
| Calculated formula | C22 H21 Br O3 |
| SMILES | Brc1ccc(cc1)C(=O)O[C@H]1C[C@@H](O[C@@H](C1)/C=C\c1ccccc1)C=C |
| Title of publication | Highly Z- and Enantioselective Ring-Opening/Cross-Metathesis Reactions Catalyzed by Stereogenic-at-Mo Adamantylimido Complexes |
| Authors of publication | Ismail Ibrahem; Miao Yu; Richard R. Schrock; Amir H. Hoveyda |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 3844 - 3845 |
| a | 5.916 ± 0.004 Å |
| b | 7.695 ± 0.005 Å |
| c | 21.225 ± 0.013 Å |
| α | 90° |
| β | 92.434 ± 0.008° |
| γ | 90° |
| Cell volume | 965.4 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104079.cif |
| 178786 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/40. |
4104079.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 {}' |
4104079.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104079.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104079.cif |
| 28586 | 2011-10-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4104079 via cif-deposit CGI script. |
4104079.cif |
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Users of the data should acknowledge the original authors of the
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