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Information card for entry 1508179
Preview
| Coordinates | 1508179.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | DACMethylvinylketone |
|---|---|
| Formula | C28 H34 N2 O3 |
| Calculated formula | C28 H34 N2 O3 |
| SMILES | O=C1N(C2(N(C(=O)C1(C)C)c1c(cc(cc1C)C)C)OC(=CC2)C)c1c(cc(cc1C)C)C |
| Title of publication | Diamidocarbenes as versatile and reversible [2 + 1] cycloaddition reagents. |
| Authors of publication | Moerdyk, Jonathan P.; Bielawski, Christopher W. |
| Journal of publication | Nature chemistry |
| Year of publication | 2012 |
| Journal volume | 4 |
| Journal issue | 4 |
| Pages of publication | 275 - 280 |
| a | 8.1786 ± 0.0009 Å |
| b | 10.2957 ± 0.0011 Å |
| c | 14.8635 ± 0.0016 Å |
| α | 85.453 ± 0.002° |
| β | 81.396 ± 0.002° |
| γ | 80.662 ± 0.002° |
| Cell volume | 1219.1 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0759 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| 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. |
1508179.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. |
1508179.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508179.cif |
| 62725 | 2012-07-09 | cif/ Adding structures of 1508179 via cif-deposit CGI script. |
1508179.cif |
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Users of the data should acknowledge the original authors of the
structural data.