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Information card for entry 1501913
Preview
| Coordinates | 1501913.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H23 N O6 S |
|---|---|
| Calculated formula | C23 H23 N O6 S |
| SMILES | N1(S(=O)(=O)c2ccc(C)cc2)[C@H]2c3ccccc3C(=C)[C@@H]1CC2(C(=O)OC)C(=O)OC.N1(S(=O)(=O)c2ccc(C)cc2)[C@@H]2c3ccccc3C(=C)[C@H]1CC2(C(=O)OC)C(=O)OC |
| Title of publication | One-Pot Construction of Aza- or Oxa-Bridged Benzocycloheptanes from Readily Available 2,3-Allenyl Malonates or 2,3-Allenols and o-Iodobenzaldehyde or Imine |
| Authors of publication | Li, Qiankun; Jiang, Xinpeng; Fu, Chunling; Ma, Shengming |
| Journal of publication | Organic Letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 3 |
| Pages of publication | 466 - 469 |
| a | 10.2477 ± 0.0005 Å |
| b | 10.6579 ± 0.0005 Å |
| c | 11.7877 ± 0.0006 Å |
| α | 97.636 ± 0.001° |
| β | 99.784 ± 0.001° |
| γ | 117.355 ± 0.001° |
| Cell volume | 1093.62 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0593 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1489 |
| Weighted residual factors for all reflections included in the refinement | 0.1517 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210332 (current) | 2018-09-02 | cif/1/ Updating bibliography in entries 1501912-1501914, 1516227-1516228. Marking entries 1516227-1516228 as duplicates of entries 1501912, 1501914. |
1501913.cif |
| 176729 | 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. |
1501913.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501913.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501913.cif |
| 35255 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501913 via cif-deposit CGI script. |
1501913.cif |
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Users of the data should acknowledge the original authors of the
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