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Information card for entry 4029732
Preview
| Coordinates | 4029732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H22 O2 Si |
|---|---|
| Calculated formula | C18 H22 O2 Si |
| SMILES | [Si]1(c2ccccc2[C@@H](OC)[C@H](OC)c2ccccc12)(C)C |
| Title of publication | Directed ortho,ortho'-dimetalation of hydrobenzoin: Rapid access to hydrobenzoin derivatives useful for asymmetric synthesis. |
| Authors of publication | Cho, Inhee; Meimetis, Labros; Belding, Lee; Katz, Michael J.; Dudding, Travis; Britton, Robert |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2011 |
| Journal volume | 7 |
| Pages of publication | 1315 - 1322 |
| a | 6.8215 ± 0.0001 Å |
| b | 13.434 ± 0.0003 Å |
| c | 17.9267 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1642.8 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for all reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.0342 |
| Weighted residual factors for all reflections included in the refinement | 0.0342 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.7515 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4029732.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4029732.cif |
| 120258 | 2014-07-14 | cif/ Adding structures of 4029732, 4029733 via cif-deposit CGI script. |
4029732.cif |
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Users of the data should acknowledge the original authors of the
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