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Information card for entry 1507103
Preview
| Coordinates | 1507103.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H24 O2 |
|---|---|
| Calculated formula | C12 H24 O2 |
| Title of publication | Samarium diiodide coupling of enones: a remarkable cascade sequence. |
| Authors of publication | Howells, Dean M.; Barker, Sarah M.; Watson, Faye C.; Light, Mark E.; Hursthouse, Michael B.; Kilburn, Jeremy D. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 1943 - 1945 |
| a | 10.8507 ± 0.0002 Å |
| b | 14.8374 ± 0.0003 Å |
| c | 14.967 ± 0.0003 Å |
| α | 90° |
| β | 91.428 ± 0.001° |
| γ | 90° |
| Cell volume | 2408.88 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0584 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507103.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
1507103.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507103.cif |
| 51679 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507103 via cif-deposit CGI script. |
1507103.cif |
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Users of the data should acknowledge the original authors of the
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