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Information card for entry 4109995
Preview
| Coordinates | 4109995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (M)-(-)-helicene-like-molecule |
|---|---|
| Formula | C32 H22 O6 |
| Calculated formula | C32 H22 O6 |
| SMILES | O1c2ccc3ccccc3c2c2c(C1)c(c(c1c2c2c(OC1)ccc1c2cccc1)C(=O)OC)C(=O)OC |
| Title of publication | Rh-Catalyzed Synthesis of Helically Chiral and Ladder-Type Molecules via [2 + 2 + 2] and Formal [2 + 1 + 2 + 1] Cycloadditions Involving C-C Triple Bond Cleavage |
| Authors of publication | Ken Tanaka; Akiyoshi Kamisawa; Takeshi Suda; Keiichi Noguchi; Masao Hirano |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12078 - 12079 |
| a | 12.8633 ± 0.0007 Å |
| b | 11.9036 ± 0.0006 Å |
| c | 15.9329 ± 0.0008 Å |
| α | 90° |
| β | 94.89 ± 0.004° |
| γ | 90° |
| Cell volume | 2430.8 ± 0.2 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109995.cif |
| 178845 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99. |
4109995.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109995.cif |
| 58774 | 2012-05-30 | cif/ Adding structures of 4109995 via cif-deposit CGI script. |
4109995.cif |
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Users of the data should acknowledge the original authors of the
structural data.