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Information card for entry 1501912
Preview
| Coordinates | 1501912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H13 Cl O2 |
|---|---|
| Calculated formula | C17 H13 Cl O2 |
| SMILES | Clc1ccc([C@H]2O[C@H]3O[C@@H]2C(=C)c2ccccc32)cc1 |
| 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 | 8.1646 ± 0.0003 Å |
| b | 5.2885 ± 0.0002 Å |
| c | 16.1885 ± 0.0006 Å |
| α | 90° |
| β | 99.21 ± 0.001° |
| γ | 90° |
| Cell volume | 689.98 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0239 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501912.cif |
| 210332 | 2018-09-02 | cif/1/ Updating bibliography in entries 1501912-1501914, 1516227-1516228. Marking entries 1516227-1516228 as duplicates of entries 1501912, 1501914. |
1501912.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. |
1501912.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501912.cif |
| 86399 | 2013-07-09 | smi/1 Adding simplified SMILES for compounds with Z'>1 in subdir 1 |
1501912.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501912.cif |
| 35254 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501912 via cif-deposit CGI script. |
1501912.cif |
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Users of the data should acknowledge the original authors of the
structural data.