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Information card for entry 4105003
Preview
| Coordinates | 4105003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C26 H22 B N2 O6 |
|---|---|
| Calculated formula | C37 H34 B N O2 |
| SMILES | O1B(O[C@H]([C@@H]1c1ccccc1)c1ccccc1)c1c(CN2[C@H](CC[C@@H]2c2ccccc2)c2ccccc2)cccc1 |
| Title of publication | Pattern-Based Recognition for the Rapid Determination of Identity, Concentration, and Enantiomeric Excess of Subtly Different Threo Diols |
| Authors of publication | Shagufta H. Shabbir; Leo A. Joyce; Gabriella M. da Cruz; Vincent M. Lynch; Steven Sorey; Eric V. Anslyn |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 13125 - 13131 |
| a | 9.9225 ± 0.0003 Å |
| b | 16.8851 ± 0.0006 Å |
| c | 17.1254 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2869.23 ± 0.17 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0787 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.0776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.399 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4105003.cif |
| 178796 | 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 4/10/50. |
4105003.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105003.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105003.cif |
| 30182 | 2011-11-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4105003 via cif-deposit CGI script. |
4105003.cif |
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Users of the data should acknowledge the original authors of the
structural data.