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Information card for entry 1505974
Preview
| Coordinates | 1505974.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Compound 7 |
|---|---|
| Formula | C12 H14 I N O |
| Calculated formula | C12 H14 I N O |
| SMILES | Ic1c(cccc1)N(C)C(=O)C(=C\C)\C |
| Title of publication | Intramolecular asymmetric Heck reactions: evidence for dynamic kinetic resolution effects. |
| Authors of publication | McDermott, Michael C.; Stephenson, G. Richard; Hughes, David L.; Walkington, Andrew J. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 14 |
| Pages of publication | 2917 - 2920 |
| a | 8.9878 ± 0.0019 Å |
| b | 11.288 ± 0.004 Å |
| c | 12.302 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1248.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0174 |
| Residual factor for significantly intense reflections | 0.0167 |
| Weighted residual factors for significantly intense reflections | 0.0416 |
| Weighted residual factors for all reflections included in the refinement | 0.0418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505974.cif |
| 176729 | 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. |
1505974.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505974.cif |
| 47897 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505973, 1505974, 1505975 via cif-deposit CGI script. |
1505974.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.