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Information card for entry 4026891
Preview
| Coordinates | 4026891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H23 N O6 |
|---|---|
| Calculated formula | C21 H23 N O6 |
| SMILES | O=c1n(c(c2c(c1C)CC(C2)(C(=O)OC)C(=O)OC)C)c1c(OC)cccc1 |
| Title of publication | Iridium-Catalyzed [2+2+2] Cycloaddition of α,ω-Diynes with Isocyanates |
| Authors of publication | Gen Onodera; Mari Suto; Ryo Takeuchi |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 908 - 920 |
| a | 13.9836 ± 0.0003 Å |
| b | 8.2614 ± 0.00015 Å |
| c | 17.967 ± 0.0004 Å |
| α | 90° |
| β | 99.302 ± 0.007° |
| γ | 90° |
| Cell volume | 2048.33 ± 0.08 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for all reflections included in the refinement | 0.0987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178447 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68. |
4026891.cif |
| 80949 | 2013-04-11 | cif/ Adding structures of 4026891 via cif-deposit CGI script. |
4026891.cif |
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Users of the data should acknowledge the original authors of the
structural data.