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Information card for entry 1502894
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| Coordinates | 1502894.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | sx2702 |
|---|---|
| Chemical name | Cis-5-Methylene-N-tosyl 3-azabicyclo[4.3.0]nonane |
| Formula | C16 H21 N O2 S |
| Calculated formula | C16 H21 N O2 S |
| SMILES | S(=O)(=O)(N1CC(=C)[C@@H]2CCC[C@@H]2C1)c1ccc(cc1)C.S(=O)(=O)(N1CC(=C)[C@H]2CCC[C@H]2C1)c1ccc(cc1)C |
| Title of publication | Reaction of alpha-ene-vinylcyclopropanes: type II intramolecular [5+2] cycloaddition or [3+2] cycloaddition? |
| Authors of publication | Li, Qian; Jiang, Guo-Jie; Jiao, Lei; Yu, Zhi-Xiang |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 1332 - 1335 |
| a | 9.5014 ± 0.0019 Å |
| b | 16.309 ± 0.003 Å |
| c | 10.359 ± 0.002 Å |
| α | 90° |
| β | 112.37 ± 0.03° |
| γ | 90° |
| Cell volume | 1484.4 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Ambient diffracton pressure | 100 kPa |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1155 |
| Residual factor for significantly intense reflections | 0.0777 |
| Weighted residual factors for significantly intense reflections | 0.1196 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.257 |
| 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. |
1502894.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502894.cif |
| 36846 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502894 via cif-deposit CGI script. |
1502894.cif |
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Users of the data should acknowledge the original authors of the
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