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Information card for entry 1501975
Preview
| Coordinates | 1501975.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H26 N2 O7 S |
|---|---|
| Calculated formula | C28 H26 N2 O7 S |
| SMILES | S(=O)(=O)(NC[C@@]12O[C@]3([C@@]45[C@@]1([C@@H]2[C@@H]3C=C4COC5=O)C(=O)OCC#C)C)c1cccc2c(N(C)C)cccc12.S(=O)(=O)(NC[C@]12O[C@@]3([C@]45[C@]1([C@H]2[C@H]3C=C4COC5=O)C(=O)OCC#C)C)c1cccc2c(N(C)C)cccc12 |
| Title of publication | Aqueous-phase deactivation and intramolecular [2 + 2 + 2] cycloaddition of oxanorbornadiene esters. |
| Authors of publication | Kislukhin, Alexander A.; Higginson, Cody J.; Finn, M. G. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 1832 - 1835 |
| a | 15.8048 ± 0.0003 Å |
| b | 8.9561 ± 0.0002 Å |
| c | 18.1279 ± 0.0003 Å |
| α | 90° |
| β | 103.548 ± 0.001° |
| γ | 90° |
| Cell volume | 2494.59 ± 0.08 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0596 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1418 |
| Weighted residual factors for all reflections included in the refinement | 0.1549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1501975.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501975.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501975.cif |
| 35311 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501975 via cif-deposit CGI script. |
1501975.cif |
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Users of the data should acknowledge the original authors of the
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