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Information card for entry 4106216
Preview
| Coordinates | 4106216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | VRT-2-160 |
|---|---|
| Chemical name | toste44 |
| Formula | C22 H19 N O |
| Calculated formula | C22 H19 N O |
| SMILES | c12ccccc1c(c[nH]2)[C@@H]1CCCc2c1cc(c1ccccc1)o2 |
| Title of publication | Enantioselective Synthesis of Highly Substituted Furans by a Copper(II)-Catalyzed Cycloisomerization-Indole Addition Reaction |
| Authors of publication | Vivek Rauniyar; Z. Jane Wang; Heather E. Burks; F. Dean Toste |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 8486 - 8489 |
| a | 6.6184 ± 0.0006 Å |
| b | 8.4914 ± 0.0007 Å |
| c | 28.927 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1625.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.026 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0668 |
| Weighted residual factors for all reflections included in the refinement | 0.0669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204147 (current) | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4106216.cif |
| 178808 | 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 4/10/62. |
4106216.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106216.cif |
| 53014 | 2012-04-17 | cif/ Adding structures of 4106216 via cif-deposit CGI script. |
4106216.cif |
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Users of the data should acknowledge the original authors of the
structural data.