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Information card for entry 4105553
Preview
| Coordinates | 4105553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H15 N O3 |
|---|---|
| Calculated formula | C19 H15 N O3 |
| SMILES | O=C1[C@@]2(C#N)[C@]34C[C@@H](C1)C[C@@]24C=CC1=C3[C@H](OC1)c1ccoc1 |
| Title of publication | Enantioselective Total Synthesis of (+)-Salvileucalin B |
| Authors of publication | Sergiy Levin; Roger R. Nani; Sarah E. Reisman |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 774 - 776 |
| a | 8.6114 ± 0.0004 Å |
| b | 14.2075 ± 0.0006 Å |
| c | 12.6871 ± 0.0006 Å |
| α | 90° |
| β | 104.609 ± 0.003° |
| γ | 90° |
| Cell volume | 1502.04 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.0518 |
| Weighted residual factors for all reflections included in the refinement | 0.0539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.675 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4105553.cif |
| 178801 | 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 4/10/55. |
4105553.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4105553.cif |
| 52312 | 2012-04-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4105553 via cif-deposit CGI script. |
4105553.cif |
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Users of the data should acknowledge the original authors of the
structural data.