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Information card for entry 1501914
Preview
| Coordinates | 1501914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H14 O2 |
|---|---|
| Calculated formula | C17 H14 O2 |
| SMILES | O1[C@H]2O[C@@H](c3ccccc3)[C@@H]1C(=C)c1ccccc21.O1[C@@H]2O[C@H](c3ccccc3)[C@H]1C(=C)c1ccccc21 |
| 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 | 10.6114 ± 0.0006 Å |
| b | 10.5287 ± 0.0006 Å |
| c | 46.396 ± 0.003 Å |
| α | 90° |
| β | 98.255 ± 0.002° |
| γ | 90° |
| Cell volume | 5129.9 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1132 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| 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. |
1501914.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. |
1501914.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501914.cif |
| 86279 | 2013-05-21 | smi/1 Adding SMILES of compounds in non chiral groups removing the chirality marks. |
1501914.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501914.cif |
| 35256 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501914 via cif-deposit CGI script. |
1501914.cif |
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